SDF/Mol File of 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide (C16H26N2O3S)
Identification of 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide Chemical Compound
Chemical Formula | C16H26N2O3S |
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Molecular Weight | 326.45424 g/mol |
IUPAC Name | 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide |
SMILES String | COCCS(=O)(=O)NCC(N1CCCC1)c2ccc(C)cc2 |
InChI | InChI=1S/C16H26N2O3S/c1-14-5-7-15(8-6-14)16(18-9-3-4-10-18)13-17-22(19,20)12-11-21-2/h5-8,16-17H,3-4,9-13H2,1-2H3 |
InChIKey | ZHFHKLPIFSSGRE-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide 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 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide 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.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide Molecule
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Chemical structure of 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide is available in chemical structure page of 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide, 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 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide
The molecular weight of 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide is available in molecular weight page of 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide, 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 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide
The chemical formula of 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide is given in chemical formula page of 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide, 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 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide is:
InChI=1S/C16H26N2O3S/c1-14-5-7-15(8-6-14)16(18-9-3-4-10-18)13-17-22(19,20)12-11-21-2/h5-8,16-17H,3-4,9-13H2,1-2H3
It can provide a standard way to encode the molecular information of 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide 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 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide is:
InChIKey=ZHFHKLPIFSSGRE-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide, but it needs to be linked to the full InChI to get back to the original structure of the 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide
The 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide including the registry numbers are listed below, if available:
None available.
2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide Identification Summary Frequently Asked Questions (FAQs)
What’s the 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide formula? |
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C16H26N2O3S |
How many atoms and what elements are included in the 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide molecule? |
48 atom(s) - 26 Hydrogen atom(s), 16 Carbon atom(s), 2 Nitrogen atom(s), 3 Oxygen atom(s), and 1 Sulfur atom(s) |
How many chemical bonds and what kind of bonds are in the 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide structure? |
49 bond(s) - 23 non-H bond(s), 8 multiple bond(s), 8 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 five-membered ring(s), 1 six-membered ring(s), 1 tertiary amine(s) (aliphatic), 1 ether(s) (aliphatic), 1 sulfonamide(s) (thio-/dithio-), and 1 Pyrrolidine(s) |
What’s the 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide’s molar mass? |
326.45424 g/mol |
What’s the SMILES structure of 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide? |
COCCS(=O)(=O)NCC(N1CCCC1)c2ccc(C)cc2 |
What’s the InChI code of 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide? |
InChI=1S/C16H26N2O3S/c1-14-5-7-15(8-6-14)16(18-9-3-4-10-18)13-17-22(19,20)12-11-21-2/h5-8,16-17H,3-4,9-13H2,1-2H3 |
What’s the InChIKey format of 2-methoxy-N-[2-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]ethane-1-sulfonamide? |
ZHFHKLPIFSSGRE-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).