SDF/Mol File of 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide (C19H27N3O4S)
Identification of 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide Chemical Compound
| Chemical Formula | C19H27N3O4S |
|---|---|
| Molecular Weight | 393.50038 g/mol |
| IUPAC Name | 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide |
| SMILES String | CC(=O)N2CCc1ccc(cc1C2)S(=O)(=O)NCC(=O)NC3CCCCC3 |
| InChI | InChI=1S/C19H27N3O4S/c1-14(23)22-10-9-15-7-8-18(11-16(15)13-22)27(25,26)20-12-19(24)21-17-5-3-2-4-6-17/h7-8,11,17,20H,2-6,9-10,12-13H2,1H3,(H,21,24) |
| InChIKey | PRWODMZVSNPOAK-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide 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-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide 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-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide Molecule
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Chemical structure of 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide is available in chemical structure page of 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide, 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-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide
The molecular weight of 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide is available in molecular weight page of 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide, 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-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide
The chemical formula of 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide is given in chemical formula page of 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide, 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-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide is:
InChI=1S/C19H27N3O4S/c1-14(23)22-10-9-15-7-8-18(11-16(15)13-22)27(25,26)20-12-19(24)21-17-5-3-2-4-6-17/h7-8,11,17,20H,2-6,9-10,12-13H2,1H3,(H,21,24)
It can provide a standard way to encode the molecular information of 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide 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-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide is:
InChIKey=PRWODMZVSNPOAK-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide, but it needs to be linked to the full InChI to get back to the original structure of the 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide
The 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide including the registry numbers are listed below, if available:
None available.
2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide Identification Summary Frequently Asked Questions (FAQs)
| What’s the 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide formula? |
|---|
| C19H27N3O4S |
| How many atoms and what elements are included in the 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide molecule? |
| 54 atom(s) - 27 Hydrogen atom(s), 19 Carbon atom(s), 3 Nitrogen atom(s), 4 Oxygen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what kind of bonds are in the 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide structure? |
| 56 bond(s) - 29 non-H bond(s), 10 multiple bond(s), 5 rotatable bond(s), 4 double bond(s), 6 aromatic bond(s), 3 six-membered ring(s), 1 ten-membered ring(s), 1 secondary amide(s) (aliphatic), 1 tertiary amide(s) (aliphatic), and 1 sulfonamide(s) (thio-/dithio-) |
| What’s the 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide’s molar mass? |
| 393.50038 g/mol |
| What’s the SMILES structure of 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide? |
| CC(=O)N2CCc1ccc(cc1C2)S(=O)(=O)NCC(=O)NC3CCCCC3 |
| What’s the InChI code of 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide? |
| InChI=1S/C19H27N3O4S/c1-14(23)22-10-9-15-7-8-18(11-16(15)13-22)27(25,26)20-12-19(24)21-17-5-3-2-4-6-17/h7-8,11,17,20H,2-6,9-10,12-13H2,1H3,(H,21,24) |
| What’s the InChIKey format of 2-(2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamido)-N-cyclohexylacetamide? |
| PRWODMZVSNPOAK-UHFFFAOYSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).