3-(3,4-difluorophenyl)-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 318172
• Molecular Formular: C18H18F2N2O4S
• Molecular Mass: 396.4083264
• Monoisotopic Mass: 396.09553451
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc(c(cc1)F)F)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1ccc(c(c1)F)F)C(=O)O
• InChI: InChI=1S/C18H18F2N2O4S/c1-21-4-6-22(7-5-21)27(25,26)15-9-13(8-14(10-15)18(23)24)12-2-3-16(19)17(20)11-12/h2-3,8-11H,4-7H2,1H3,(H,23,24)
• InChIKey: GXIVXIYDFAFQOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenyl)-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 3-(3,4-difluorophenyl)-5-(4-methylpiperazin-1-ylsulfonyl)benzoic acid
• Synonyms: 3',4'-difluoro-5-[(4-methylpiperazin-1-yl)sulfonyl]biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5745964
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1525264
• LogD (pH = 7.4): -0.8082116
• Log P: 0.21400744
• Molar Refractivity: 96.8846 cm^3
• Polarizability: 38.28201 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.38
• LOG S: -4.98
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3