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5-Amino-2-Methylbenzenesulfonamide
CAS: 6973-09-7 | C7H10N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6973-09-7
Molecular Formula:
C7H10N2O2S
Molecular Mass:
186.24 g/mol
Names and Synonyms:
5-Amino-2-Methylbenzenesulfonamide
Benzenesulfonamide, 5-amino-2-methyl-
5-Amino-2-methylbenzenesulfonamide
3-Amino-6-methylbenzenesulfonamide
NSC 36969
3-Aminosulfonyl-4-methylaniline
2-Methyl-5-amino-benzenesulfonamide
Identifiers:
SMILES:
Cc1ccc(N)cc1S(N)(=O)=O
InChI:
InChI=1S/C7H10N2O2S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,8H2,1H3,(H2,9,10,11)
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 |
| 186.236 g/mol | RDKit | |
| 186.04629856 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)C1=CC(N)=CC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O2S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,8H2,1H3,(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=KTPBKMYOIFHJMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Amino-2-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 | 0.22462 | RDKit |
| Molar Refractivity | 46.96460000000001 | RDKit |
