4-[4-(naphthalene-2-sulfonyl)piperazin-1-yl]-4-oxobutanoic acid

• ChemBase ID: 233465
• Molecular Formular: C18H20N2O5S
• Molecular Mass: 376.4268
• Monoisotopic Mass: 376.10929275
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCC(=O)O)CC1)c1cc2c(cc1)cccc2
• Canonical SMILES: OC(=O)CCC(=O)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H20N2O5S/c21-17(7-8-18(22)23)19-9-11-20(12-10-19)26(24,25)16-6-5-14-3-1-2-4-15(14)13-16/h1-6,13H,7-12H2,(H,22,23)
• InChIKey: KANLOVFRNUYHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(naphthalene-2-sulfonyl)piperazin-1-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(naphthalene-2-sulfonyl)piperazin-1-yl]-4-oxobutanoic acid
• Synonyms: 4-[4-(2-naphthylsulfonyl)piperazin-1-yl]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD03989637
• PubChem SID: 164289375
• PubChem CID: 2437623

CALCULATED PROPERTIES

• Acid pKa: 3.6209319
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9601879
• LogD (pH = 7.4): -2.4206412
• Log P: 0.91498214
• Molar Refractivity: 95.6741 cm^3
• Polarizability: 38.851013 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.364

Product Information

• Purity: 95%