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

• ChemBase ID: 864510
• Molecular Formular: C20H21F3N2O5S
• Molecular Mass: 458.4513496
• Monoisotopic Mass: 458.11232744
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)CCC)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCCC(=O)NCc1cc(cc(c1)C(=O)OC)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O5S/c1-3-5-18(26)24-12-13-8-14(19(27)30-2)10-16(9-13)25-31(28,29)17-7-4-6-15(11-17)20(21,22)23/h4,6-11,25H,3,5,12H2,1-2H3,(H,24,26)
• InChIKey: LAZPYNTWQQXALQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(butanamidomethyl)-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• IUPAC Traditional name: methyl 3-(butanamidomethyl)-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• Synonyms: methyl 3-[(butyrylamino)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): 3.428885
• LogD (pH = 7.4): 3.2483993
• Log P: 3.431956
• Molar Refractivity: 108.0343 cm^3
• Polarizability: 41.246304 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.93
• LOG S: -5.1
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 5