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Molecule
5-Amino-2-Methyl-N-Phenylbenzenesulfonamide
CAS: 79-72-1 · C13H14N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79-72-1
- Molecular Formula
- C13H14N2O2S
- Molecular Mass
- 262.33 g/mol
Identifiers
CAS Registry Number
79-72-1
SMILES
Cc1ccc(N)cc1S(=O)(=O)Nc1ccccc1
InChI Key
HCAKHJQTCPZXPR-UHFFFAOYSA-N
InChI
InChI=1S/C13H14N2O2S/c1-10-7-8-11(14)9-13(10)18(16,17)15-12-5-3-2-4-6-12/h2-9,15H,14H2,1H3
Names and Synonyms
- 5-Amino-2-Methyl-N-Phenylbenzenesulfonamide Systematic Name
- Benzenesulfonamide, 5-amino-2-methyl-N-phenyl- Synonym
- o-Toluenesulfonanilide, 5-amino- Synonym
- 5-Amino-2-methyl-N-phenylbenzenesulfonamide Synonym
- 5-Amino-o-toluenesulfonanilide Synonym
- 5-Amino-2-toluenesulfonanilide Synonym
- NSC 37094 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.33 g/mol | CAS Common Chemistry |
| 262.334 g/mol | RDKit | |
| 262.327 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC=1C=CC=CC1)C2=CC(N)=CC=C2C | CAS Common Chemistry |
| InChI | InChI=1S/C13H14N2O2S/c1-10-7-8-11(14)9-13(10)18(16,17)15-12-5-3-2-4-6-12/h2-9,15H,14H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HCAKHJQTCPZXPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | 5-Amino-2-methyl-N-phenylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 2.3780200000000002 | RDKit |
| 2.378 | RDKit | |
| Molar Refractivity | 72.84190000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 262.077598688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 262.33 g/mol. Edit any field — others recompute live.
