1-benzylpiperidine-3-sulfonamide

• ChemBase ID: 253957
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: S(=O)(=O)(C1CN(Cc2ccccc2)CCC1)N
• Canonical SMILES: NS(=O)(=O)C1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H18N2O2S/c13-17(15,16)12-7-4-8-14(10-12)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H2,13,15,16)
• InChIKey: PSSSWGGSQLFMFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpiperidine-3-sulfonamide
• IUPAC Traditional name: 1-benzylpiperidine-3-sulfonamide
• Synonyms: 1-benzylpiperidine-3-sulfonamide

Database IDs

• MDL Number: MFCD09396762
• PubChem SID: 164309867
• PubChem CID: 17480860

CALCULATED PROPERTIES

• Acid pKa: 10.920687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1233314
• LogD (pH = 7.4): 0.55585164
• Log P: 0.9778111
• Molar Refractivity: 68.1574 cm^3
• Polarizability: 27.48295 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.352

Product Information

• Purity: 95%