N'-[(2,6-dichloropyridin-4-yl)methylidene]-2-(trifluoromethyl)benzene-1-sulfonohydrazide

• ChemBase ID: 96099
• Molecular Formular: C13H8Cl2F3N3O2S
• Molecular Mass: 398.1877296
• Monoisotopic Mass: 396.96663753
• SMILES: S(=O)(=O)(c1c(cccc1)C(F)(F)F)N/N=C/c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(/C=N/NS(=O)(=O)c2ccccc2C(F)(F)F)cc(n1)Cl
• InChI: InChI=1S/C13H8Cl2F3N3O2S/c14-11-5-8(6-12(15)20-11)7-19-21-24(22,23)10-4-2-1-3-9(10)13(16,17)18/h1-7,21H
• InChIKey: SGKJINORFUGRRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(2,6-dichloropyridin-4-yl)methylidene]-2-(trifluoromethyl)benzene-1-sulfonohydrazide
• IUPAC Traditional name: N'-[(2,6-dichloropyridin-4-yl)methylidene]-2-(trifluoromethyl)benzenesulfonohydrazide
• Synonyms: N'1-[(2,6-dichloro-4-pyridyl)methylidene]-2-(trifluoromethyl)benzene-1-sulphonohydrazide

Database IDs

• MDL Number: MFCD09998135
• PubChem SID: 162082748
• PubChem CID: 5709342

CALCULATED PROPERTIES

• Acid pKa: 8.911316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0283375
• LogD (pH = 7.4): 4.110637
• Log P: 4.027145
• Molar Refractivity: 86.864 cm^3
• Polarizability: 32.167747 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true