methyl 3-(2-chlorobenzenesulfonamido)-5-[(cyclopropylformamido)methyl]benzoate

• ChemBase ID: 462400
• Molecular Formular: C19H19ClN2O5S
• Molecular Mass: 422.88256
• Monoisotopic Mass: 422.0703204
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1CC1
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)C1CC1)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C19H19ClN2O5S/c1-27-19(24)14-8-12(11-21-18(23)13-6-7-13)9-15(10-14)22-28(25,26)17-5-3-2-4-16(17)20/h2-5,8-10,13,22H,6-7,11H2,1H3,(H,21,23)
• InChIKey: OSWJZQNCCCBXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chlorobenzenesulfonamido)-5-[(cyclopropylformamido)methyl]benzoate
• IUPAC Traditional name: methyl 3-(2-chlorobenzenesulfonamido)-5-[(cyclopropylformamido)methyl]benzoate
• Synonyms: methyl 3-{[(2-chlorophenyl)sulfonyl]amino}-5-{[(cyclopropylcarbonyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0376167
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.781863
• LogD (pH = 7.4): 2.3751688
• Log P: 2.792844
• Molar Refractivity: 105.0367 cm^3
• Polarizability: 41.280354 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.57
• LOG S: -3.85
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 6