5-chloro-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}thiophene-2-sulfonamide

• ChemBase ID: 660400
• Molecular Formular: C17H18ClN3O3S2
• Molecular Mass: 411.92612
• Monoisotopic Mass: 411.04781113
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)NC(c1c(n(nc1)c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NS(=O)(=O)c1ccc(s1)Cl)C
• InChI: InChI=1S/C17H18ClN3O3S2/c1-11(20-26(22,23)17-9-8-16(18)25-17)15-10-19-21(12(15)2)13-4-6-14(24-3)7-5-13/h4-11,20H,1-3H3
• InChIKey: UIUUPIBEOADAJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}thiophene-2-sulfonamide
• IUPAC Traditional name: 5-chloro-N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}thiophene-2-sulfonamide
• Synonyms: 5-chloro-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.18787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7873063
• LogD (pH = 7.4): 3.7306128
• Log P: 3.788188
• Molar Refractivity: 102.349 cm^3
• Polarizability: 40.90017 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.54
• LOG S: -4.97
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 4