1-{4-[(methoxycarbonyl)amino]benzenesulfonyl}piperidine-3-carboxylic acid

• ChemBase ID: 113188
• Molecular Formular: C14H18N2O6S
• Molecular Mass: 342.36752
• Monoisotopic Mass: 342.08855731
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CCC1)c1ccc(NC(=O)OC)cc1
• Canonical SMILES: COC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C14H18N2O6S/c1-22-14(19)15-11-4-6-12(7-5-11)23(20,21)16-8-2-3-10(9-16)13(17)18/h4-7,10H,2-3,8-9H2,1H3,(H,15,19)(H,17,18)
• InChIKey: XKLPMOKUMXKRIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(methoxycarbonyl)amino]benzenesulfonyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{4-[(methoxycarbonyl)amino]benzenesulfonyl}piperidine-3-carboxylic acid
• Synonyms: 1-({4-[(Methoxycarbonyl)amino]phenyl}sulfonyl)piperidine-3-carboxylic acid; 1-(4-Methoxycarbonylamino-benzenesulfonyl)-piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD00728269
• PubChem SID: 162097784
• PubChem CID: 2769964

CALCULATED PROPERTIES

• Acid pKa: 3.4059265
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9692575
• LogD (pH = 7.4): -2.2887645
• Log P: 1.1126484
• Molar Refractivity: 82.7238 cm^3
• Polarizability: 32.17899 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.211

Product Information

• Purity: 95%; 95+%