3-(aminomethyl)benzene-1-sulfonamide

• ChemBase ID: 115645
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: S(=O)(=O)(c1cc(CN)ccc1)N
• Canonical SMILES: NCc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C7H10N2O2S/c8-5-6-2-1-3-7(4-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)
• InChIKey: HNENXADRSCEPIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(aminomethyl)benzenesulfonamide
• Synonyms: 3-(Aminomethyl)benzenesulfonamide; 3-(aminomethyl)benzene-1-sulfonamide; 3-(aminomethyl)benzenesulfonamide hydrochloride

Database IDs

• CAS Number: 628298-58-8
• MDL Number: MFCD09727958
• PubChem SID: 162106979
• PubChem CID: 16781260

CALCULATED PROPERTIES

• Acid pKa: 10.206977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1646893
• LogD (pH = 7.4): -1.7710233
• Log P: -0.5133489
• Molar Refractivity: 46.6893 cm^3
• Polarizability: 18.980175 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.373
• Hydrophobicity(logP): -0.743

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl