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4-Amino-5-Methoxy-N,2-Dimethylbenzenesulfonamide
CAS: 49564-57-0 | C9H14N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
49564-57-0
Molecular Formula:
C9H14N2O3S
Molecular Mass:
230.29 g/mol
Names and Synonyms:
4-Amino-5-Methoxy-N,2-Dimethylbenzenesulfonamide
Benzenesulfonamide, 4-amino-5-methoxy-N,2-dimethyl-
4-Amino-5-methoxy-N,2-dimethylbenzenesulfonamide
Identifiers:
SMILES:
CNS(=O)(=O)c1cc(OC)c(N)cc1C
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
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 | 230.29 g/mol | CAS Common Chemistry |
| 230.28899999999996 g/mol | RDKit | |
| 230.072513308 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 58.38890000000002 | RDKit |
