4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 511000
• Molecular Formular: C17H16FN3O4S
• Molecular Mass: 377.3900432
• Monoisotopic Mass: 377.08455523
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(=O)N(CC2)c2ccccc2)c(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1C(=O)N1CCN(C(=O)C1)c1ccccc1)S(=O)(=O)N
• InChI: InChI=1S/C17H16FN3O4S/c18-15-7-6-13(26(19,24)25)10-14(15)17(23)20-8-9-21(16(22)11-20)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H2,19,24,25)
• InChIKey: ZCZUUJHJVVQGPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)benzenesulfonamide
• Synonyms: 4-fluoro-3-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.548906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6247629
• LogD (pH = 7.4): 0.6220772
• Log P: 0.6247973
• Molar Refractivity: 92.8129 cm^3
• Polarizability: 35.66067 Å^3
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.44
• LOG S: -2.89
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 3