3-(aminomethyl)benzene-1-sulfonamide hydrochloride

• ChemBase ID: 256222
• Molecular Formular: C7H11ClN2O2S
• Molecular Mass: 222.69244
• Monoisotopic Mass: 222.02297628
• SMILES: S(=O)(=O)(c1cc(CN)ccc1)N.Cl
• Canonical SMILES: NCc1cccc(c1)S(=O)(=O)N.Cl
• InChI: InChI=1S/C7H10N2O2S.ClH/c8-5-6-2-1-3-7(4-6)12(9,10)11;/h1-4H,5,8H2,(H2,9,10,11);1H
• InChIKey: CMDWAIOSJPELDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 670280-13-4
• MDL Number: MFCD10686807
• PubChem SID: 164312132
• PubChem CID: 42941915

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

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): -0.743

Product Information

• Purity: 95%; 95+%