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

• ChemBase ID: 602070
• Molecular Formular: C21H17F3N2O6S
• Molecular Mass: 482.4296896
• Monoisotopic Mass: 482.07594193
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1occc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1ccco1)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H17F3N2O6S/c1-31-20(28)14-8-13(12-25-19(27)18-6-3-7-32-18)9-16(10-14)26-33(29,30)17-5-2-4-15(11-17)21(22,23)24/h2-11,26H,12H2,1H3,(H,25,27)
• InChIKey: QXPJLCBTAKTEEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.59597
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1982017
• LogD (pH = 7.4): 3.0177145
• Log P: 3.2012727
• Molar Refractivity: 111.8678 cm^3
• Polarizability: 42.073215 Å^3
• Polar Surface Area: 114.71 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: 3.93
• LOG S: -5.73
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 6