methyl 3-[(cyclopropylformamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate

• ChemBase ID: 337607
• Molecular Formular: C20H19F3N2O5S
• Molecular Mass: 456.4354696
• Monoisotopic Mass: 456.09667738
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2CC2)cc(c1)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N2O5S/c1-30-19(27)14-7-12(11-24-18(26)13-5-6-13)8-16(9-14)25-31(28,29)17-4-2-3-15(10-17)20(21,22)23/h2-4,7-10,13,25H,5-6,11H2,1H3,(H,24,26)
• InChIKey: XLPOMTFDLLXZDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(cyclopropylformamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• IUPAC Traditional name: methyl 3-[(cyclopropylformamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• Synonyms: methyl 3-{[(cyclopropylcarbonyl)amino]methyl}-5-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5959744
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0635767
• LogD (pH = 7.4): 2.883091
• Log P: 3.0666478
• Molar Refractivity: 106.2056 cm^3
• Polarizability: 40.54793 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.23
• LOG S: -4.99
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 6