4-[4-(2,5-dimethylbenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid

• ChemBase ID: 233468
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCC(=O)O)CC1)c1c(ccc(c1)C)C
• Canonical SMILES: OC(=O)CCC(=O)N1CCN(CC1)S(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C16H22N2O5S/c1-12-3-4-13(2)14(11-12)24(22,23)18-9-7-17(8-10-18)15(19)5-6-16(20)21/h3-4,11H,5-10H2,1-2H3,(H,20,21)
• InChIKey: CHVITORSKSQBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2,5-dimethylbenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(2,5-dimethylbenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid
• Synonyms: 4-{4-[(2,5-dimethylphenyl)sulfonyl]piperazin-1-yl}-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD04606905
• PubChem SID: 164289378
• PubChem CID: 2442129

CALCULATED PROPERTIES

• Acid pKa: 3.6433387
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.90119237
• LogD (pH = 7.4): -2.3750753
• Log P: 0.9523482
• Molar Refractivity: 89.3063 cm^3
• Polarizability: 34.95311 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.188

Product Information

• Purity: 95%