3-(aminomethyl)-N-methylbenzene-1-sulfonamide

• ChemBase ID: 256892
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(c1cc(CN)ccc1)NC
• Canonical SMILES: NCc1cccc(c1)S(=O)(=O)NC
• InChI: InChI=1S/C8H12N2O2S/c1-10-13(11,12)8-4-2-3-7(5-8)6-9/h2-5,10H,6,9H2,1H3
• InChIKey: FMVLDCBNRZZNPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-(aminomethyl)-N-methylbenzenesulfonamide
• Synonyms: 3-(aminomethyl)-N-methylbenzenesulfonamide

Database IDs

• CAS Number: 808761-43-5
• MDL Number: MFCD09732338
• PubChem SID: 164312802
• PubChem CID: 16785597

CALCULATED PROPERTIES

• Acid pKa: 10.167378
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9403818
• LogD (pH = 7.4): -1.5455183
• Log P: -0.3034393
• Molar Refractivity: 51.586 cm^3
• Polarizability: 20.814974 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -0.127

Product Information

• Purity: 95%