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5-Amino-2-Methyl-N-Phenylbenzenesulfonamide
CAS: 79-72-1 | C13H14N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-72-1
Molecular Formula:
C13H14N2O2S
Molecular Mass:
262.33 g/mol
Names and Synonyms:
5-Amino-2-Methyl-N-Phenylbenzenesulfonamide
Benzenesulfonamide, 5-amino-2-methyl-N-phenyl-
o-Toluenesulfonanilide, 5-amino-
5-Amino-2-methyl-N-phenylbenzenesulfonamide
5-Amino-o-toluenesulfonanilide
5-Amino-2-toluenesulfonanilide
NSC 37094
Identifiers:
SMILES:
Cc1ccc(N)cc1S(=O)(=O)Nc1ccccc1
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
Key Properties
Melting Point
145 °C @ Solvent: Ethanol, Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.33 g/mol | CAS Common Chemistry |
| 262.334 g/mol | RDKit | |
| 262.077598688 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 72.84190000000004 | RDKit |
