4-oxo-4-{4-[4-(propan-2-yl)benzenesulfonyl]piperazin-1-yl}butanoic acid

• ChemBase ID: 239739
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCC(=O)O)CC1)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)CCC(=O)O)C
• InChI: InChI=1S/C17H24N2O5S/c1-13(2)14-3-5-15(6-4-14)25(23,24)19-11-9-18(10-12-19)16(20)7-8-17(21)22/h3-6,13H,7-12H2,1-2H3,(H,21,22)
• InChIKey: QAMQSYDSTKFZGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-{4-[4-(propan-2-yl)benzenesulfonyl]piperazin-1-yl}butanoic acid
• IUPAC Traditional name: 4-[4-(4-isopropylbenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid
• Synonyms: 4-oxo-4-{4-[4-(propan-2-yl)benzenesulfonyl]piperazin-1-yl}butanoic acid

Database IDs

• MDL Number: MFCD06024205
• PubChem SID: 164295649
• PubChem CID: 16637068

CALCULATED PROPERTIES

• Acid pKa: 3.6392398
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6869834
• LogD (pH = 7.4): -2.1584291
• Log P: 1.1705146
• Molar Refractivity: 93.4147 cm^3
• Polarizability: 36.85237 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.617

Product Information

• Purity: 95%