4-(aminomethyl)-N,N-dimethylbenzene-1-sulfonamide hydrochloride

• ChemBase ID: 258789
• Molecular Formular: C9H15ClN2O2S
• Molecular Mass: 250.7456
• Monoisotopic Mass: 250.05427641
• SMILES: S(=O)(=O)(c1ccc(cc1)CN)N(C)C.Cl
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)N(C)C.Cl
• InChI: InChI=1S/C9H14N2O2S.ClH/c1-11(2)14(12,13)9-5-3-8(7-10)4-6-9;/h3-6H,7,10H2,1-2H3;1H
• InChIKey: DIDLSEFLWXSSDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N,N-dimethylbenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-N,N-dimethylbenzenesulfonamide hydrochloride
• Synonyms: 4-(aminomethyl)-N,N-dimethylbenzene-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD05670292
• PubChem SID: 164314699
• PubChem CID: 16413983

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8097758
• LogD (pH = 7.4): -1.7070649
• Log P: 0.15239716
• Molar Refractivity: 56.4827 cm^3
• Polarizability: 22.651413 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 0.289

Product Information

• Purity: 95%