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

• ChemBase ID: 113189
• Molecular Formular: C14H18N2O6S
• Molecular Mass: 342.36752
• Monoisotopic Mass: 342.08855731
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1ccc(NC(=O)OC)cc1
• Canonical SMILES: COC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C14H18N2O6S/c1-22-14(19)15-11-2-4-12(5-3-11)23(20,21)16-8-6-10(7-9-16)13(17)18/h2-5,10H,6-9H2,1H3,(H,15,19)(H,17,18)
• InChIKey: CNISXYFKUGTJGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00728270
• PubChem SID: 162099245
• PubChem CID: 811841

CALCULATED PROPERTIES

• Acid pKa: 3.4217558
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1100148
• LogD (pH = 7.4): -2.440575
• Log P: 0.95674086
• Molar Refractivity: 82.8778 cm^3
• Polarizability: 32.178993 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+%