N-(4-sulfamoylphenyl)piperidine-4-carboxamide hydrochloride

• ChemBase ID: 249975
• Molecular Formular: C12H18ClN3O3S
• Molecular Mass: 319.80762
• Monoisotopic Mass: 319.07574013
• SMILES: S(=O)(=O)(c1ccc(NC(=O)C2CCNCC2)cc1)N.Cl
• Canonical SMILES: O=C(C1CCNCC1)Nc1ccc(cc1)S(=O)(=O)N.Cl
• InChI: InChI=1S/C12H17N3O3S.ClH/c13-19(17,18)11-3-1-10(2-4-11)15-12(16)9-5-7-14-8-6-9;/h1-4,9,14H,5-8H2,(H,15,16)(H2,13,17,18);1H
• InChIKey: KTBCUDMLEZVTIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-sulfamoylphenyl)piperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(4-sulfamoylphenyl)piperidine-4-carboxamide hydrochloride
• Synonyms: N-[4-(aminosulfonyl)phenyl]piperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD08246122
• PubChem SID: 164305885
• PubChem CID: 16296901

CALCULATED PROPERTIES

• Acid pKa: 10.523951
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3044028
• LogD (pH = 7.4): -2.7011025
• Log P: -0.60542595
• Molar Refractivity: 73.5105 cm^3
• Polarizability: 28.684692 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): -0.742

Product Information

• Purity: 95%
• Salt Data: HCl