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

• ChemBase ID: 251722
• Molecular Formular: C13H16N2O5S
• Molecular Mass: 312.34154
• Monoisotopic Mass: 312.07799262
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1ccc(C(=O)N)cc1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C13H16N2O5S/c14-12(16)9-1-3-11(4-2-9)21(19,20)15-7-5-10(6-8-15)13(17)18/h1-4,10H,5-8H2,(H2,14,16)(H,17,18)
• InChIKey: PREFKDFRNVHQQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444164
• PubChem SID: 164307632
• PubChem CID: 16226982

CALCULATED PROPERTIES

• Acid pKa: 3.3526263
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1824307
• LogD (pH = 7.4): -3.4640326
• Log P: -0.049620345
• Molar Refractivity: 75.4696 cm^3
• Polarizability: 29.417404 Å^3
• Polar Surface Area: 117.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.174

Product Information

• Purity: 95%