Back to Search
Benzenemethanesulfonamide, 4-Amino-N-Methyl-, Hydrochloride (1:1)
CAS: 88918-84-7 | C8H13ClN2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88918-84-7
Molecular Formula:
C8H13ClN2O2S
Molecular Mass:
236.72 g/mol
Names and Synonyms:
Benzenemethanesulfonamide, 4-Amino-N-Methyl-, Hydrochloride (1:1)
Benzenemethanesulfonamide, 4-amino-N-methyl-, hydrochloride (1:1)
Benzenemethanesulfonamide, 4-amino-N-methyl-, monohydrochloride
Identifiers:
SMILES:
CNS(=O)(=O)Cc1ccc(N)cc1.Cl
InChI:
InChI=1S/C8H12N2O2S.ClH/c1-10-13(11,12)6-7-2-4-8(9)5-3-7;/h2-5,10H,6,9H2,1H3;1H
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 | 236.72 g/mol | CAS Common Chemistry |
| 236.72400000000002 g/mol | RDKit | |
| 236.038626336 g/mol | RDKit | |
| Canonical SMILES | Cl.O=S(=O)(NC)CC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O2S.ClH/c1-10-13(11,12)6-7-2-4-8(9)5-3-7;/h2-5,10H,6,9H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=VKLYKCNYIYHJEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenemethanesulfonamide, 4-amino-N-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 0.7397999999999998 | RDKit |
| Molar Refractivity | 59.78590000000003 | RDKit |
