methyl 3-(pyrazine-2-amido)-5-[2-(trifluoromethyl)benzenesulfonamidomethyl]benzoate

• ChemBase ID: 470847
• Molecular Formular: C21H17F3N4O5S
• Molecular Mass: 494.4436896
• Monoisotopic Mass: 494.08717532
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)NCc1cc(C(=O)OC)cc(NC(=O)c2nccnc2)c1
• Canonical SMILES: COC(=O)c1cc(CNS(=O)(=O)c2ccccc2C(F)(F)F)cc(c1)NC(=O)c1cnccn1
• InChI: InChI=1S/C21H17F3N4O5S/c1-33-20(30)14-8-13(9-15(10-14)28-19(29)17-12-25-6-7-26-17)11-27-34(31,32)18-5-3-2-4-16(18)21(22,23)24/h2-10,12,27H,11H2,1H3,(H,28,29)
• InChIKey: CBMCSJMTMBAJEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(pyrazine-2-amido)-5-[2-(trifluoromethyl)benzenesulfonamidomethyl]benzoate
• IUPAC Traditional name: methyl 3-(pyrazine-2-amido)-5-[2-(trifluoromethyl)benzenesulfonamidomethyl]benzoate
• Synonyms: methyl 3-[(2-pyrazinylcarbonyl)amino]-5-[({[2-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.864611
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.450975
• LogD (pH = 7.4): 2.4381528
• Log P: 2.4511416
• Molar Refractivity: 116.5719 cm^3
• Polarizability: 43.570812 Å^3
• Polar Surface Area: 127.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 2.89
• LOG S: -5.12
• Polar Surface Area: 127.35 Å^2
• Rotatable Bonds: 6