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4-Amino-3-Methylbenzenesulfonamide
CAS: 53297-70-4 | C7H10N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53297-70-4
Molecular Formula:
C7H10N2O2S
Molecular Mass:
186.24 g/mol
Names and Synonyms:
4-Amino-3-Methylbenzenesulfonamide
Benzenesulfonamide, 4-amino-3-methyl-
4-Amino-3-methylbenzenesulfonamide
2-Methyl-4-sulfamoylaniline
Identifiers:
SMILES:
Cc1cc(S(N)(=O)=O)ccc1N
InChI:
InChI=1S/C7H10N2O2S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H2,9,10,11)
Key Properties
Melting Point
174 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 186.24 g/mol | CAS Common Chemistry |
| 186.23600000000002 g/mol | RDKit | |
| 186.04629856 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)C1=CC=C(N)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O2S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=IGQGXIVCGKMRAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174 °C | CAS Common Chemistry |
| Name | 4-Amino-3-methylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.18 Ų | RDKit |
| LogP | 0.2246200000000002 | RDKit |
| Molar Refractivity | 46.964600000000004 | RDKit |
