3-{[(4-fluorophenyl)methyl]amino}-N-[3-(methylsulfanyl)phenyl]-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 439830
• Molecular Formular: C25H26FN3O3S2
• Molecular Mass: 499.6206432
• Monoisotopic Mass: 499.13996193
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc(SC)ccc2)cc(c1)NCc1ccc(F)cc1)N1CCCC1
• Canonical SMILES: CSc1cccc(c1)NC(=O)c1cc(NCc2ccc(cc2)F)cc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C25H26FN3O3S2/c1-33-23-6-4-5-21(15-23)28-25(30)19-13-22(27-17-18-7-9-20(26)10-8-18)16-24(14-19)34(31,32)29-11-2-3-12-29/h4-10,13-16,27H,2-3,11-12,17H2,1H3,(H,28,30)
• InChIKey: SDBQUAJBKCUCNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-fluorophenyl)methyl]amino}-N-[3-(methylsulfanyl)phenyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: 3-{[(4-fluorophenyl)methyl]amino}-N-[3-(methylsulfanyl)phenyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: 3-[(4-fluorobenzyl)amino]-N-[3-(methylthio)phenyl]-5-(1-pyrrolidinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.619237
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.492403
• LogD (pH = 7.4): 4.492478
• Log P: 4.492481
• Molar Refractivity: 138.8655 cm^3
• Polarizability: 51.971233 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.9
• LOG S: -7.41
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6