5-chloro-N-(4-chlorophenyl)-1,3-dimethyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 81275
• Molecular Formular: C11H11Cl2N3O2S
• Molecular Mass: 320.19494
• Monoisotopic Mass: 318.99490297
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)Nc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)NS(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C11H11Cl2N3O2S/c1-7-10(11(13)16(2)14-7)19(17,18)15-9-5-3-8(12)4-6-9/h3-6,15H,1-2H3
• InChIKey: KOXJYVZSLXKBAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-(4-chlorophenyl)-1,3-dimethyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 5-chloro-N-(4-chlorophenyl)-1,3-dimethylpyrazole-4-sulfonamide
• Synonyms: N4-(4-chlorophenyl)-5-chloro-1,3-dimethyl-1H-pyrazole-4-sulphonamide

Database IDs

• MDL Number: MFCD00106732
• PubChem SID: 162068394
• PubChem CID: 2777146

CALCULATED PROPERTIES

• Acid pKa: 6.131464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.863447
• LogD (pH = 7.4): 1.1455569
• Log P: 1.9432414
• Molar Refractivity: 85.9958 cm^3
• Polarizability: 29.466913 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true