4-[4-(4-bromobenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid

• ChemBase ID: 239743
• Molecular Formular: C14H17BrN2O5S
• Molecular Mass: 405.26418
• Monoisotopic Mass: 404.00415465
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCC(=O)O)CC1)c1ccc(cc1)Br
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)c1ccc(cc1)Br)CCC(=O)O
• InChI: InChI=1S/C14H17BrN2O5S/c15-11-1-3-12(4-2-11)23(21,22)17-9-7-16(8-10-17)13(18)5-6-14(19)20/h1-4H,5-10H2,(H,19,20)
• InChIKey: SIKBSCDVAXWLKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-bromobenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(4-bromobenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid
• Synonyms: 4-[4-(4-bromobenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD07364257
• PubChem SID: 164295653
• PubChem CID: 16637069

CALCULATED PROPERTIES

• Acid pKa: 3.6237707
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1781721
• LogD (pH = 7.4): -2.6403413
• Log P: 0.69425803
• Molar Refractivity: 86.8467 cm^3
• Polarizability: 34.399956 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.053

Product Information

• Purity: 95%