4-oxo-4-[4-(2,4,6-trimethylbenzenesulfonyl)piperazin-1-yl]butanoic acid

• ChemBase ID: 232791
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S(=O)(=O)(c1c(cc(cc1C)C)C)N1CCN(C(=O)CCC(=O)O)CC1
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)c1c(C)cc(cc1C)C)CCC(=O)O
• InChI: InChI=1S/C17H24N2O5S/c1-12-10-13(2)17(14(3)11-12)25(23,24)19-8-6-18(7-9-19)15(20)4-5-16(21)22/h10-11H,4-9H2,1-3H3,(H,21,22)
• InChIKey: WUJZYEQPIDWVAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[4-(2,4,6-trimethylbenzenesulfonyl)piperazin-1-yl]butanoic acid
• IUPAC Traditional name: 4-oxo-4-[4-(2,4,6-trimethylbenzenesulfonyl)piperazin-1-yl]butanoic acid
• Synonyms: 4-[4-(mesitylsulfonyl)piperazin-1-yl]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD04623137
• PubChem SID: 164288701
• PubChem CID: 2397186

CALCULATED PROPERTIES

• Acid pKa: 3.6681442
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3638169
• LogD (pH = 7.4): -1.8522614
• Log P: 1.4657695
• Molar Refractivity: 94.3475 cm^3
• Polarizability: 36.709858 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.687

Product Information

• Purity: 95%