4-[4-(4-chlorobenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid

• ChemBase ID: 233467
• Molecular Formular: C14H17ClN2O5S
• Molecular Mass: 360.81318
• Monoisotopic Mass: 360.05467033
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCC(=O)O)CC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)c1ccc(cc1)Cl)CCC(=O)O
• InChI: InChI=1S/C14H17ClN2O5S/c15-11-1-3-12(4-2-11)23(21,22)17-9-7-16(8-10-17)13(18)5-6-14(19)20/h1-4H,5-10H2,(H,19,20)
• InChIKey: NRUGVPOQQGHVOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-chlorobenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(4-chlorobenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid
• Synonyms: 4-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD00973895
• PubChem SID: 164289377
• PubChem CID: 2442139

CALCULATED PROPERTIES

• Acid pKa: 3.624186
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3424793
• LogD (pH = 7.4): -2.804899
• Log P: 0.5295501
• Molar Refractivity: 84.0287 cm^3
• Polarizability: 33.395866 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.903

Product Information

• Purity: 95%