methyl 3-{[(2E)-3-(3-fluorophenyl)prop-2-enamido]methyl}-5-(thiophene-2-sulfonamido)benzoate

• ChemBase ID: 427371
• Molecular Formular: C22H19FN2O5S2
• Molecular Mass: 474.5250632
• Monoisotopic Mass: 474.07194194
• SMILES: S(=O)(=O)(c1sccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)/C=C/c1cc(F)ccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)/C=C/c2cccc(c2)F)cc(c1)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C22H19FN2O5S2/c1-30-22(27)17-10-16(12-19(13-17)25-32(28,29)21-6-3-9-31-21)14-24-20(26)8-7-15-4-2-5-18(23)11-15/h2-13,25H,14H2,1H3,(H,24,26)/b8-7+
• InChIKey: RDXCDBCRTWOMHO-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(2E)-3-(3-fluorophenyl)prop-2-enamido]methyl}-5-(thiophene-2-sulfonamido)benzoate
• IUPAC Traditional name: methyl 3-{[(2E)-3-(3-fluorophenyl)prop-2-enamido]methyl}-5-(thiophene-2-sulfonamido)benzoate
• Synonyms: methyl 3-({[(2E)-3-(3-fluorophenyl)-2-propenoyl]amino}methyl)-5-[(2-thienylsulfonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1787143
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7852073
• LogD (pH = 7.4): 3.073079
• Log P: 3.857575
• Molar Refractivity: 119.731 cm^3
• Polarizability: 46.049015 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: 4.24
• LOG S: -5.71
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 7