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Molecule
3-Amino-4-Methylbenzenesulfonamide
CAS: 6274-28-8 · C7H10N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6274-28-8
- Molecular Formula
- C7H10N2O2S
- Molecular Mass
- 186.24 g/mol
Identifiers
CAS Registry Number
6274-28-8
SMILES
Cc1ccc(S(N)(=O)=O)cc1N
InChI Key
HCZDHXMDYWZPPN-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2O2S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H2,9,10,11)
Names and Synonyms
- 3-Amino-4-Methylbenzenesulfonamide Synonym
- Benzenesulfonamide, 3-amino-4-methyl- Synonym
- 3-Amino-4-methylbenzenesulfonamide Synonym
- NSC 36968 Synonym
- 3-Amino-4-methylbenzene-1-sulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.24 g/mol | CAS Common Chemistry |
| 186.23600000000002 g/mol | RDKit | |
| 186.236 g/mol | RDKit | |
| 186.229 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C1=CC=C(C(N)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O2S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=HCZDHXMDYWZPPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176 °C | CAS Common Chemistry |
| Name | 3-Amino-4-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 |
| 0.2246 | RDKit | |
| Molar Refractivity | 46.964600000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 186.04629856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 186.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10N2O2S.
