4-[4-(2-methyl-5-nitrobenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid

• ChemBase ID: 234352
• Molecular Formular: C15H19N3O7S
• Molecular Mass: 385.39226
• Monoisotopic Mass: 385.09437096
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1C)N1CCN(C(=O)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCC(=O)N1CCN(CC1)S(=O)(=O)c1cc(ccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C15H19N3O7S/c1-11-2-3-12(18(22)23)10-13(11)26(24,25)17-8-6-16(7-9-17)14(19)4-5-15(20)21/h2-3,10H,4-9H2,1H3,(H,20,21)
• InChIKey: VHEGSCDRFIWNPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methyl-5-nitrobenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(2-methyl-5-nitrobenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid
• Synonyms: 4-{4-[(2-methyl-5-nitrophenyl)sulfonyl]piperazin-1-yl}-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD05268301
• PubChem SID: 164290262
• PubChem CID: 4994581

CALCULATED PROPERTIES

• Acid pKa: 3.6054294
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.5112182
• LogD (pH = 7.4): -2.9622295
• Log P: 0.37891096
• Molar Refractivity: 91.5898 cm^3
• Polarizability: 35.218792 Å^3
• Polar Surface Area: 140.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.432

Product Information

• Purity: 95%