1-(2-carbamoylbenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 251700
• Molecular Formular: C13H16N2O5S
• Molecular Mass: 312.34154
• Monoisotopic Mass: 312.07799262
• SMILES: S(=O)(=O)(c1c(C(=O)N)cccc1)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1C(=O)N
• InChI: InChI=1S/C13H16N2O5S/c14-12(16)10-3-1-2-4-11(10)21(19,20)15-7-5-9(6-8-15)13(17)18/h1-4,9H,5-8H2,(H2,14,16)(H,17,18)
• InChIKey: ZNWYUCVQMPQAPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-carbamoylbenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-carbamoylbenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-{[2-(aminocarbonyl)phenyl]sulfonyl}piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09040359
• PubChem SID: 164307610
• PubChem CID: 16226965

CALCULATED PROPERTIES

• Acid pKa: 3.2861094
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2456512
• LogD (pH = 7.4): -3.4786224
• Log P: -0.049620345
• Molar Refractivity: 75.4696 cm^3
• Polarizability: 29.42029 Å^3
• Polar Surface Area: 117.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 - 274°C
• Hydrophobicity(logP): -0.174

Product Information

• Purity: 95%