5-chloro-N-[(2-chloro-6-phenoxyphenyl)methyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 81355
• Molecular Formular: C18H17Cl2N3O3S
• Molecular Mass: 426.31688
• Monoisotopic Mass: 425.03676778
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)NCc1c(cccc1Cl)Oc1ccccc1
• Canonical SMILES: Clc1cccc(c1CNS(=O)(=O)c1c(C)nn(c1Cl)C)Oc1ccccc1
• InChI: InChI=1S/C18H17Cl2N3O3S/c1-12-17(18(20)23(2)22-12)27(24,25)21-11-14-15(19)9-6-10-16(14)26-13-7-4-3-5-8-13/h3-10,21H,11H2,1-2H3
• InChIKey: TVCRDUQUOIIQME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[(2-chloro-6-phenoxyphenyl)methyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 5-chloro-N-[(2-chloro-6-phenoxyphenyl)methyl]-1,3-dimethylpyrazole-4-sulfonamide
• Synonyms: N4-(2-chloro-6-phenoxybenzyl)-5-chloro-1,3-dimethyl-1H-pyrazole-4-sulphonamide

Database IDs

• MDL Number: MFCD00121240
• PubChem SID: 162068474
• PubChem CID: 2777226

CALCULATED PROPERTIES

• Acid pKa: 8.013721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5088472
• LogD (pH = 7.4): 3.427329
• Log P: 3.5100431
• Molar Refractivity: 117.0716 cm^3
• Polarizability: 41.586918 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true