methyl 3-(2-chlorobenzenesulfonamido)-5-({[3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}methyl)benzoate

• ChemBase ID: 689028
• Molecular Formular: C22H23ClN4O5S
• Molecular Mass: 490.95982
• Monoisotopic Mass: 490.10776854
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1cc(n[nH]1)C(C)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2[nH]nc(c2)C(C)C)cc(c1)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H23ClN4O5S/c1-13(2)18-11-19(26-25-18)21(28)24-12-14-8-15(22(29)32-3)10-16(9-14)27-33(30,31)20-7-5-4-6-17(20)23/h4-11,13,27H,12H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: ZSLVPYGACPKTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chlorobenzenesulfonamido)-5-({[3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}methyl)benzoate
• IUPAC Traditional name: methyl 3-(2-chlorobenzenesulfonamido)-5-{[(5-isopropyl-2H-pyrazol-3-yl)formamido]methyl}benzoate
• Synonyms: methyl 3-{[(2-chlorophenyl)sulfonyl]amino}-5-({[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.03677
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.4551904
• LogD (pH = 7.4): 3.0467215
• Log P: 3.4662995
• Molar Refractivity: 125.6658 cm^3
• Polarizability: 48.133472 Å^3
• Polar Surface Area: 130.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 4.6
• LOG S: -5.89
• Polar Surface Area: 130.25 Å^2
• Rotatable Bonds: 6