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Molecule
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
Identifiers
CAS Registry Number
88918-84-7
SMILES
CNS(=O)(=O)Cc1ccc(N)cc1.Cl
InChI Key
VKLYKCNYIYHJEY-UHFFFAOYSA-N
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
Names and Synonyms
- Benzenemethanesulfonamide, 4-Amino-N-Methyl-, Hydrochloride (1:1) Systematic Name
- Benzenemethanesulfonamide, 4-amino-N-methyl-, hydrochloride (1:1) Synonym
- Benzenemethanesulfonamide, 4-amino-N-methyl-, monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.72 g/mol | CAS Common Chemistry |
| 236.72400000000002 g/mol | RDKit | |
| 236.724 g/mol | RDKit | |
| 236.714 g/mol | chempirical lib | |
| 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 |
| 0.7398 | RDKit | |
| Molar Refractivity | 59.78590000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 236.038626336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 236.72 g/mol. Edit any field — others recompute live.
