4-methyl-N-(piperidin-3-ylmethyl)benzene-1-sulfonamide hydrochloride

• ChemBase ID: 267780
• Molecular Formular: C13H21ClN2O2S
• Molecular Mass: 304.83604
• Monoisotopic Mass: 304.1012266
• SMILES: S(=O)(=O)(NCC1CNCCC1)c1ccc(cc1)C.Cl
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCC1CCCNC1.Cl
• InChI: InChI=1S/C13H20N2O2S.ClH/c1-11-4-6-13(7-5-11)18(16,17)15-10-12-3-2-8-14-9-12;/h4-7,12,14-15H,2-3,8-10H2,1H3;1H
• InChIKey: ALFSMDMFRCRDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(piperidin-3-ylmethyl)benzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 4-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide hydrochloride
• Synonyms: 4-methyl-N-(piperidin-3-ylmethyl)benzene-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD16547645
• PubChem SID: 164323690
• PubChem CID: 47003116

CALCULATED PROPERTIES

• Acid pKa: 10.603137
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7649052
• LogD (pH = 7.4): -1.2054213
• Log P: 0.9396325
• Molar Refractivity: 73.0294 cm^3
• Polarizability: 29.210995 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 1.651

Product Information

• Purity: 95%