4-[4-(5-chloro-2-methoxybenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid

• ChemBase ID: 239767
• Molecular Formular: C15H19ClN2O6S
• Molecular Mass: 390.83916
• Monoisotopic Mass: 390.06523502
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)N1CCN(C(=O)CCC(=O)O)CC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCN(CC1)C(=O)CCC(=O)O)Cl
• InChI: InChI=1S/C15H19ClN2O6S/c1-24-12-3-2-11(16)10-13(12)25(22,23)18-8-6-17(7-9-18)14(19)4-5-15(20)21/h2-3,10H,4-9H2,1H3,(H,20,21)
• InChIKey: YWKVOPMVZPSHCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(5-chloro-2-methoxybenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(5-chloro-2-methoxybenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid
• Synonyms: 4-[4-(5-chloro-2-methoxybenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD09959852
• PubChem SID: 164295677
• PubChem CID: 46741266

CALCULATED PROPERTIES

• Acid pKa: 3.584301
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5386294
• LogD (pH = 7.4): -2.9765782
• Log P: 0.3718788
• Molar Refractivity: 90.4919 cm^3
• Polarizability: 35.948338 Å^3
• Polar Surface Area: 104.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.641

Product Information

• Purity: 95%