SDF/Mol File of N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide (C13H13ClN2O2S)
Identification of N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide Chemical Compound
| Chemical Formula | C13H13ClN2O2S |
|---|---|
| Molecular Weight | 296.77252 g/mol |
| IUPAC Name | N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide |
| SMILES String | CN(c1ccc(N)cc1)S(=O)(=O)c2cccc(Cl)c2 |
| InChI | InChI=1S/C13H13ClN2O2S/c1-16(12-7-5-11(15)6-8-12)19(17,18)13-4-2-3-10(14)9-13/h2-9H,15H2,1H3 |
| InChIKey | OMDVVSUIBODGRR-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of N-(4-aminophenyl)-3-chloro-N-methylbenzene-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 N-(4-aminophenyl)-3-chloro-N-methylbenzene-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 N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide Molecule
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Chemical structure of N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide is available in chemical structure page of N-(4-aminophenyl)-3-chloro-N-methylbenzene-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 N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide
The molecular weight of N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide is available in molecular weight page of N-(4-aminophenyl)-3-chloro-N-methylbenzene-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 N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide
The chemical formula of N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide is given in chemical formula page of N-(4-aminophenyl)-3-chloro-N-methylbenzene-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 N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide
An alternative way of expressing structural information in text format is InChI. The full standard InChI of N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide is:
InChI=1S/C13H13ClN2O2S/c1-16(12-7-5-11(15)6-8-12)19(17,18)13-4-2-3-10(14)9-13/h2-9H,15H2,1H3
It can provide a standard way to encode the molecular information of N-(4-aminophenyl)-3-chloro-N-methylbenzene-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 N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide is:
InChIKey=OMDVVSUIBODGRR-UHFFFAOYSA-N
The InChIKey may allow easier web searches for N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide, but it needs to be linked to the full InChI to get back to the original structure of the N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide
The N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide including the registry numbers are listed below, if available:
None available.
N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide Identification Summary Frequently Asked Questions (FAQs)
| What’s the N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide formula? |
|---|
| C13H13ClN2O2S |
| How many atoms and what elements are included in the N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide molecule? |
| 32 atom(s) - 13 Hydrogen atom(s), 13 Carbon atom(s), 2 Nitrogen atom(s), 2 Oxygen atom(s), 1 Sulfur atom(s), and 1 Chlorine atom(s) |
| How many chemical bonds and what kind of bonds are in the N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide structure? |
| 33 bond(s) - 20 non-H bond(s), 14 multiple bond(s), 3 rotatable bond(s), 2 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 1 primary amine(s) (aromatic), and 1 sulfonamide(s) (thio-/dithio-) |
| What’s the N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide’s molar mass? |
| 296.77252 g/mol |
| What’s the SMILES structure of N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide? |
| CN(c1ccc(N)cc1)S(=O)(=O)c2cccc(Cl)c2 |
| What’s the InChI code of N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide? |
| InChI=1S/C13H13ClN2O2S/c1-16(12-7-5-11(15)6-8-12)19(17,18)13-4-2-3-10(14)9-13/h2-9H,15H2,1H3 |
| What’s the InChIKey format of N-(4-aminophenyl)-3-chloro-N-methylbenzene-1-sulfonamide? |
| OMDVVSUIBODGRR-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).