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Molecule
5-Amino-2-Chloro-N-(2,4-Dimethylphenyl)Benzenesulfonamide
CAS: 71215-81-1 · C14H15ClN2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71215-81-1
- Molecular Formula
- C14H15ClN2O2S
- Molecular Mass
- 310.81 g/mol
Identifiers
CAS Registry Number
71215-81-1
SMILES
Cc1ccc(NS(=O)(=O)c2cc(N)ccc2Cl)c(C)c1
InChI Key
SOWYLSRVTBKKJE-UHFFFAOYSA-N
InChI
InChI=1S/C14H15ClN2O2S/c1-9-3-6-13(10(2)7-9)17-20(18,19)14-8-11(16)4-5-12(14)15/h3-8,17H,16H2,1-2H3
Names and Synonyms
- 5-Amino-2-Chloro-N-(2,4-Dimethylphenyl)Benzenesulfonamide Synonym
- Benzenesulfonamide, 5-amino-2-chloro-N-(2,4-dimethylphenyl)- Synonym
- 5-Amino-2-chloro-N-(2,4-dimethylphenyl)benzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.81 g/mol | CAS Common Chemistry |
| 310.80600000000004 g/mol | RDKit | |
| 310.806 g/mol | RDKit | |
| 310.796 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC1=CC=C(C=C1C)C)C2=CC(N)=CC=C2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C14H15ClN2O2S/c1-9-3-6-13(10(2)7-9)17-20(18,19)14-8-11(16)4-5-12(14)15/h3-8,17H,16H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SOWYLSRVTBKKJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Amino-2-chloro-N-(2,4-dimethylphenyl)benzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.19 Ų | RDKit |
| LogP | 3.3398400000000015 | RDKit |
| 3.3398 | RDKit | |
| Molar Refractivity | 82.58890000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 310.0542764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 310.81 g/mol. Edit any field — others recompute live.
