1-(4-aminobenzenesulfonyl)piperidine-3-carboxylic acid

• ChemBase ID: 264766
• Molecular Formular: C12H16N2O4S
• Molecular Mass: 284.33144
• Monoisotopic Mass: 284.083078
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CCC1)c1ccc(N)cc1
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C12H16N2O4S/c13-10-3-5-11(6-4-10)19(17,18)14-7-1-2-9(8-14)12(15)16/h3-6,9H,1-2,7-8,13H2,(H,15,16)
• InChIKey: GAGYZNBUGHVVSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminobenzenesulfonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-aminobenzenesulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(4-aminobenzene)sulfonyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03753656
• PubChem SID: 164320676
• PubChem CID: 3216028

CALCULATED PROPERTIES

• Acid pKa: 3.66113
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4921967
• LogD (pH = 7.4): -2.9243193
• Log P: 0.20174384
• Molar Refractivity: 70.9376 cm^3
• Polarizability: 27.662464 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 1.013

Product Information

• Purity: 95%