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Molecule
4-Amino-5-Methoxy-N,2-Dimethylbenzenesulfonamide
CAS: 49564-57-0 · C9H14N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 49564-57-0
- Molecular Formula
- C9H14N2O3S
- Molecular Mass
- 230.29 g/mol
Identifiers
CAS Registry Number
49564-57-0
SMILES
CNS(=O)(=O)c1cc(OC)c(N)cc1C
InChI Key
GWSQAGVGSHXRJK-UHFFFAOYSA-N
InChI
InChI=1S/C9H14N2O3S/c1-6-4-7(10)8(14-3)5-9(6)15(12,13)11-2/h4-5,11H,10H2,1-3H3
Names and Synonyms
- 4-Amino-5-Methoxy-N,2-Dimethylbenzenesulfonamide Systematic Name
- Benzenesulfonamide, 4-amino-5-methoxy-N,2-dimethyl- Synonym
- 4-Amino-5-methoxy-N,2-dimethylbenzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.29 g/mol | CAS Common Chemistry |
| 230.28899999999996 g/mol | RDKit | |
| 230.289 g/mol | RDKit | |
| 230.282 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC)C1=CC(OC)=C(N)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N2O3S/c1-6-4-7(10)8(14-3)5-9(6)15(12,13)11-2/h4-5,11H,10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GWSQAGVGSHXRJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-5-methoxy-N,2-dimethylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.42 Ų | RDKit |
| LogP | 0.49392 | RDKit |
| 0.4939 | RDKit | |
| Molar Refractivity | 58.38890000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 230.072513308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 230.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14N2O3S.
