SDF/Mol File of 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one (C18H26N2O5S)
Identification of 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one Chemical Compound
![2D chemical structure image of 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one](http://static.molinstincts.com/compound_common/1-4-methoxy-3-2-5-5-trimethylmorpholine-4-sulfonyl-phenyl-pyrrolidin-2-2D-structure-CT1060635622.png)
| Chemical Formula | C18H26N2O5S |
|---|---|
| Molecular Weight | 382.47444 g/mol |
| IUPAC Name | 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one |
| SMILES String | COc1ccc(cc1S(=O)(=O)N2CC(C)OCC2(C)C)N3CCCC3=O |
| InChI | InChI=1S/C18H26N2O5S/c1-13-11-20(18(2,3)12-25-13)26(22,23)16-10-14(7-8-15(16)24-4)19-9-5-6-17(19)21/h7-8,10,13H,5-6,9,11-12H2,1-4H3 |
| InChIKey | PPANDYLNHBKVCC-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
![3D chemical structure image of 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one](http://static.molinstincts.com/compound_3d/1-4-methoxy-3-2-5-5-trimethylmorpholine-4-sulfonyl-phenyl-pyrrolidin-2-3D-structure-CT1060635622.png)
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one Molecule
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Chemical structure of 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one is available in chemical structure page of 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one
The molecular weight of 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one is available in molecular weight page of 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one
The chemical formula of 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one is given in chemical formula page of 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one is:
InChI=1S/C18H26N2O5S/c1-13-11-20(18(2,3)12-25-13)26(22,23)16-10-14(7-8-15(16)24-4)19-9-5-6-17(19)21/h7-8,10,13H,5-6,9,11-12H2,1-4H3
It can provide a standard way to encode the molecular information of 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one is:
InChIKey=PPANDYLNHBKVCC-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one, but it needs to be linked to the full InChI to get back to the original structure of the 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one
The 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one including the registry numbers are listed below, if available:
None available.
1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one Identification Summary Frequently Asked Questions (FAQs)
| What’s the 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one formula? |
|---|
| C18H26N2O5S |
| How many atoms and what elements are included in the 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one molecule? |
| 52 atom(s) - 26 Hydrogen atom(s), 18 Carbon atom(s), 2 Nitrogen atom(s), 5 Oxygen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what kind of bonds are in the 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one structure? |
| 54 bond(s) - 28 non-H bond(s), 9 multiple bond(s), 4 rotatable bond(s), 3 double bond(s), 6 aromatic bond(s), 1 five-membered ring(s), 2 six-membered ring(s), 1 tertiary amide(s) (aliphatic), 1 ether(s) (aliphatic), 1 ether(s) (aromatic), and 1 sulfonamide(s) (thio-/dithio-) |
| What’s the 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one’s molar mass? |
| 382.47444 g/mol |
| What’s the SMILES structure of 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one? |
| COc1ccc(cc1S(=O)(=O)N2CC(C)OCC2(C)C)N3CCCC3=O |
| What’s the InChI code of 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one? |
| InChI=1S/C18H26N2O5S/c1-13-11-20(18(2,3)12-25-13)26(22,23)16-10-14(7-8-15(16)24-4)19-9-5-6-17(19)21/h7-8,10,13H,5-6,9,11-12H2,1-4H3 |
| What’s the InChIKey format of 1-[4-methoxy-3-(2,5,5-trimethylmorpholine-4-sulfonyl)phenyl]pyrrolidin-2-one? |
| PPANDYLNHBKVCC-UHFFFAOYSA-N |
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