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

• ChemBase ID: 377253
• Molecular Formular: C18H19F3N2O6S2
• Molecular Mass: 480.4784696
• Monoisotopic Mass: 480.063663
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNS(=O)(=O)CC)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)c1cc(CNS(=O)(=O)CC)cc(c1)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O6S2/c1-3-30(25,26)22-11-12-7-13(17(24)29-2)9-15(8-12)23-31(27,28)16-6-4-5-14(10-16)18(19,20)21/h4-10,22-23H,3,11H2,1-2H3
• InChIKey: RMNDIYCOSIUBQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.59547
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.287813
• LogD (pH = 7.4): 2.107123
• Log P: 2.2908876
• Molar Refractivity: 107.2798 cm^3
• Polarizability: 41.79606 Å^3
• Polar Surface Area: 118.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.35
• LOG S: -4.87
• Polar Surface Area: 118.64 Å^2
• Rotatable Bonds: 5