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4-Amino-2,5-Dimethoxy-N-Methylbenzenesulfonamide
CAS: 49701-24-8 | C9H14N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
49701-24-8
Molecular Formula:
C9H14N2O4S
Molecular Mass:
246.29 g/mol
Names and Synonyms:
4-Amino-2,5-Dimethoxy-N-Methylbenzenesulfonamide
Benzenesulfonamide, 4-amino-2,5-dimethoxy-N-methyl-
4-Amino-2,5-dimethoxy-N-methylbenzenesulfonamide
4-Amino-3,6-dimethoxybenzenesulfonic acid methylamide
Identifiers:
SMILES:
CNS(=O)(=O)c1cc(OC)c(N)cc1OC
InChI:
InChI=1S/C9H14N2O4S/c1-11-16(12,13)9-5-7(14-2)6(10)4-8(9)15-3/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 | 246.29 g/mol | CAS Common Chemistry |
| 246.28799999999995 g/mol | RDKit | |
| 246.067427928 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(NC)C=1C=C(OC)C(N)=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N2O4S/c1-11-16(12,13)9-5-7(14-2)6(10)4-8(9)15-3/h4-5,11H,10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CISVVDNATRQDNU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-2,5-dimethoxy-N-methylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.65 Ų | RDKit |
| LogP | 0.19409999999999977 | RDKit |
| Molar Refractivity | 60.203900000000026 | RDKit |
