2-[4-(3-chlorobenzenesulfonyl)piperazine-1-carbonyl]benzoic acid

• ChemBase ID: 234452
• Molecular Formular: C18H17ClN2O5S
• Molecular Mass: 408.85598
• Monoisotopic Mass: 408.05467033
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2c(C(=O)O)cccc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)S(=O)(=O)N1CCN(CC1)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C18H17ClN2O5S/c19-13-4-3-5-14(12-13)27(25,26)21-10-8-20(9-11-21)17(22)15-6-1-2-7-16(15)18(23)24/h1-7,12H,8-11H2,(H,23,24)
• InChIKey: LIYFWCVWQUKOOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-chlorobenzenesulfonyl)piperazine-1-carbonyl]benzoic acid
• IUPAC Traditional name: 2-[4-(3-chlorobenzenesulfonyl)piperazine-1-carbonyl]benzoic acid
• Synonyms: 2-({4-[(3-chlorophenyl)sulfonyl]piperazin-1-yl}carbonyl)benzoic acid

Database IDs

• MDL Number: MFCD05263278
• PubChem SID: 164290362
• PubChem CID: 2113494

CALCULATED PROPERTIES

• Acid pKa: 3.6561272
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.37522474
• LogD (pH = 7.4): -1.1061889
• Log P: 2.2164447
• Molar Refractivity: 101.0621 cm^3
• Polarizability: 38.99271 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.17

Product Information

• Purity: 95%