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

• ChemBase ID: 24969
• Molecular Formular: C12H16N2O4S
• Molecular Mass: 284.33144
• Monoisotopic Mass: 284.083078
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1ccc(N)cc1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C12H16N2O4S/c13-10-1-3-11(4-2-10)19(17,18)14-7-5-9(6-8-14)12(15)16/h1-4,9H,5-8,13H2,(H,15,16)
• InChIKey: VAHLHCTVDYONGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03281552
• PubChem SID: 160988276
• PubChem CID: 858305

CALCULATED PROPERTIES

• Acid pKa: 3.648736
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6247162
• LogD (pH = 7.4): -3.0720658
• Log P: 0.06773213
• Molar Refractivity: 71.0916 cm^3
• Polarizability: 27.66247 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false