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Molecule
4-Amino-N-Methylbenzenemethanesulfonamide
CAS: 109903-35-7 · C8H12N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109903-35-7
- Molecular Formula
- C8H12N2O2S
- Molecular Mass
- 200.26 g/mol
Identifiers
CAS Registry Number
109903-35-7
SMILES
CNS(=O)(=O)Cc1ccc(N)cc1
InChI Key
CIWNHTXCBHTWRV-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2O2S/c1-10-13(11,12)6-7-2-4-8(9)5-3-7/h2-5,10H,6,9H2,1H3
Names and Synonyms
- 4-Amino-N-Methylbenzenemethanesulfonamide Synonym
- Benzenemethanesulfonamide, 4-amino-N-methyl- Synonym
- 4-Amino-N-methylbenzenemethanesulfonamide Synonym
- 4-(((Methylamino)sulfonyl)methyl)aniline Synonym
- 1-(4-Aminophenyl)-N-methylmethanesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.26 g/mol | CAS Common Chemistry |
| 200.263 g/mol | RDKit | |
| 200.256 g/mol | chempirical lib | |
| 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 |
| 0.318 | RDKit | |
| Molar Refractivity | 52.53790000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 200.061948624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 200.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2O2S.
