methyl 3-[(pyridin-2-ylformamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate

• ChemBase ID: 582084
• Molecular Formular: C22H18F3N3O5S
• Molecular Mass: 493.4556296
• Monoisotopic Mass: 493.09192635
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1ncccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccccn2)cc(c1)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H18F3N3O5S/c1-33-21(30)15-9-14(13-27-20(29)19-7-2-3-8-26-19)10-17(11-15)28-34(31,32)18-6-4-5-16(12-18)22(23,24)25/h2-12,28H,13H2,1H3,(H,27,29)
• InChIKey: MPZQYFBNTAEVNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(pyridin-2-ylformamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• IUPAC Traditional name: methyl 3-[(pyridin-2-ylformamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• Synonyms: methyl 3-{[(2-pyridinylcarbonyl)amino]methyl}-5-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5959706
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3061156
• LogD (pH = 7.4): 3.1256456
• Log P: 3.3092039
• Molar Refractivity: 116.948 cm^3
• Polarizability: 44.21248 Å^3
• Polar Surface Area: 114.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.35
• LOG S: -6.12
• Polar Surface Area: 114.46 Å^2
• Rotatable Bonds: 6