N-[2-(4-chlorobenzenesulfonamido)ethyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 343595
• Molecular Formular: C15H19ClN4O3S
• Molecular Mass: 370.85436
• Monoisotopic Mass: 370.08663917
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCNC(=O)Cc1c([nH]nc1C)C
• Canonical SMILES: O=C(Cc1c(C)n[nH]c1C)NCCNS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H19ClN4O3S/c1-10-14(11(2)20-19-10)9-15(21)17-7-8-18-24(22,23)13-5-3-12(16)4-6-13/h3-6,18H,7-9H2,1-2H3,(H,17,21)(H,19,20)
• InChIKey: IWRHFWCYPRHGLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorobenzenesulfonamido)ethyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: N-[2-(4-chlorobenzenesulfonamido)ethyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• Synonyms: N-(2-{[(4-chlorophenyl)sulfonyl]amino}ethyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.628227
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8952081
• LogD (pH = 7.4): 0.8960091
• Log P: 0.8983154
• Molar Refractivity: 93.4615 cm^3
• Polarizability: 36.071938 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.57
• LOG S: -3.25
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 6