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4-Amino-N-Methylbenzenemethanesulfonamide
CAS: 109903-35-7 | C8H12N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109903-35-7
Molecular Formula:
C8H12N2O2S
Molecular Mass:
200.26 g/mol
Names and Synonyms:
4-Amino-N-Methylbenzenemethanesulfonamide
Benzenemethanesulfonamide, 4-amino-N-methyl-
4-Amino-N-methylbenzenemethanesulfonamide
4-(((Methylamino)sulfonyl)methyl)aniline
1-(4-Aminophenyl)-N-methylmethanesulfonamide
Identifiers:
SMILES:
CNS(=O)(=O)Cc1ccc(N)cc1
InChI:
InChI=1S/C8H12N2O2S/c1-10-13(11,12)6-7-2-4-8(9)5-3-7/h2-5,10H,6,9H2,1H3
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 | 200.26 g/mol | CAS Common Chemistry |
| 200.263 g/mol | RDKit | |
| 200.061948624 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(NC)CC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O2S/c1-10-13(11,12)6-7-2-4-8(9)5-3-7/h2-5,10H,6,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CIWNHTXCBHTWRV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-N-methylbenzenemethanesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.19 Ų | RDKit |
| LogP | 0.3179999999999997 | RDKit |
| Molar Refractivity | 52.53790000000002 | RDKit |
