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

• ChemBase ID: 234245
• Molecular Formular: C19H20N2O5S
• Molecular Mass: 388.4375
• Monoisotopic Mass: 388.10929275
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2c(C(=O)O)cccc2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H20N2O5S/c1-14-6-8-15(9-7-14)27(25,26)21-12-10-20(11-13-21)18(22)16-4-2-3-5-17(16)19(23)24/h2-9H,10-13H2,1H3,(H,23,24)
• InChIKey: MBZWKEZACXAJIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04639668
• PubChem SID: 164290155
• PubChem CID: 2051963

CALCULATED PROPERTIES

• Acid pKa: 3.6561272
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28460145
• LogD (pH = 7.4): -1.1968122
• Log P: 2.1258214
• Molar Refractivity: 101.2985 cm^3
• Polarizability: 38.819645 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.956

Product Information

• Purity: 95%