2-chloro-5-[(4-phenylpiperazin-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 228516
• Molecular Formular: C17H17ClN2O4S
• Molecular Mass: 380.84588
• Monoisotopic Mass: 380.05975571
• SMILES: S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C17H17ClN2O4S/c18-16-7-6-14(12-15(16)17(21)22)25(23,24)20-10-8-19(9-11-20)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,21,22)
• InChIKey: FXETVTWUADLWHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(4-phenylpiperazin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 2-chloro-5-(4-phenylpiperazin-1-ylsulfonyl)benzoic acid
• Synonyms: 2-Chloro-5-(4-phenyl-piperazine-1-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD02720433
• PubChem SID: 164284426
• PubChem CID: 2369449

CALCULATED PROPERTIES

• Acid pKa: 2.9093597
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3351928
• LogD (pH = 7.4): -0.47183475
• Log P: 2.4774992
• Molar Refractivity: 96.6189 cm^3
• Polarizability: 37.26888 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.741

Product Information

• Purity: 95%