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

• ChemBase ID: 520586
• Molecular Formular: C22H25F3N2O5S
• Molecular Mass: 486.5045096
• Monoisotopic Mass: 486.14362757
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)C(CC)CC)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCC(C(=O)NCc1cc(cc(c1)C(=O)OC)NS(=O)(=O)c1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C22H25F3N2O5S/c1-4-15(5-2)20(28)26-13-14-9-16(21(29)32-3)11-18(10-14)27-33(30,31)19-8-6-7-17(12-19)22(23,24)25/h6-12,15,27H,4-5,13H2,1-3H3,(H,26,28)
• InChIKey: DOVRRSXIVFTCJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-ethylbutanamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• IUPAC Traditional name: methyl 3-[(2-ethylbutanamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• Synonyms: methyl 3-{[(2-ethylbutanoyl)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): 4.41644
• LogD (pH = 7.4): 4.2359543
• Log P: 4.419511
• Molar Refractivity: 117.2098 cm^3
• Polarizability: 44.87859 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.77
• LOG S: -5.81
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 6