1-(4-sulfamoylbenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 250733
• Molecular Formular: C12H16N2O6S2
• Molecular Mass: 348.39524
• Monoisotopic Mass: 348.04497824
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C12H16N2O6S2/c13-21(17,18)10-1-3-11(4-2-10)22(19,20)14-7-5-9(6-8-14)12(15)16/h1-4,9H,5-8H2,(H,15,16)(H2,13,17,18)
• InChIKey: NIJWYJWHGHJMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-sulfamoylbenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-sulfamoylbenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-{[4-(aminosulfonyl)phenyl]sulfonyl}piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07686052
• PubChem SID: 164306643
• PubChem CID: 7131429

CALCULATED PROPERTIES

• Acid pKa: 3.2080534
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.563979
• LogD (pH = 7.4): -3.7401874
• Log P: -0.29422987
• Molar Refractivity: 78.5491 cm^3
• Polarizability: 31.930809 Å^3
• Polar Surface Area: 134.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): -0.384

Product Information

• Purity: 95%