methyl 3-(2-chlorobenzenesulfonamido)-5-(pent-4-enamidomethyl)benzoate

• ChemBase ID: 557766
• Molecular Formular: C20H21ClN2O5S
• Molecular Mass: 436.90914
• Monoisotopic Mass: 436.08597046
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)NCc1cc(cc(c1)C(=O)OC)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C20H21ClN2O5S/c1-3-4-9-19(24)22-13-14-10-15(20(25)28-2)12-16(11-14)23-29(26,27)18-8-6-5-7-17(18)21/h3,5-8,10-12,23H,1,4,9,13H2,2H3,(H,22,24)
• InChIKey: FIWCKPBBLVKACV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chlorobenzenesulfonamido)-5-(pent-4-enamidomethyl)benzoate
• IUPAC Traditional name: methyl 3-(2-chlorobenzenesulfonamido)-5-(pent-4-enamidomethyl)benzoate
• Synonyms: methyl 3-{[(2-chlorophenyl)sulfonyl]amino}-5-[(4-pentenoylamino)methyl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0376167
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.287752
• LogD (pH = 7.4): 2.881058
• Log P: 3.298733
• Molar Refractivity: 111.5105 cm^3
• Polarizability: 43.577507 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: 3.32
• LOG S: -4.18
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 8