5-chloro-1,3-dimethyl-N-[2-(methylsulfanyl)phenyl]-1H-pyrazole-4-sulfonamide

• ChemBase ID: 81256
• Molecular Formular: C12H14ClN3O2S2
• Molecular Mass: 331.84146
• Monoisotopic Mass: 331.02159638
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)Nc1c(cccc1)SC
• Canonical SMILES: CSc1ccccc1NS(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C12H14ClN3O2S2/c1-8-11(12(13)16(2)14-8)20(17,18)15-9-6-4-5-7-10(9)19-3/h4-7,15H,1-3H3
• InChIKey: MQBBIUORJVTUEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-dimethyl-N-[2-(methylsulfanyl)phenyl]-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 5-chloro-1,3-dimethyl-N-[2-(methylsulfanyl)phenyl]pyrazole-4-sulfonamide
• Synonyms: N4-[2-(methylthio)phenyl]-5-chloro-1,3-dimethyl-1H-pyrazole-4-sulphonamide

Database IDs

• MDL Number: MFCD00113248
• PubChem SID: 162068375
• PubChem CID: 2777129

CALCULATED PROPERTIES

• Acid pKa: 5.9079165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.843024
• LogD (pH = 7.4): 1.1187222
• Log P: 1.9674138
• Molar Refractivity: 93.9499 cm^3
• Polarizability: 32.41759 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true