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

• ChemBase ID: 84497
• Molecular Formular: C13H11Cl2N3O2S
• Molecular Mass: 344.21634
• Monoisotopic Mass: 342.99490297
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N/N=C/c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N/N=C/c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C13H11Cl2N3O2S/c1-9-2-4-11(5-3-9)21(19,20)18-16-8-10-6-12(14)17-13(15)7-10/h2-8,18H,1H3
• InChIKey: NUCOBGZZRUZNLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00180596
• PubChem SID: 162071613
• PubChem CID: 5709578

CALCULATED PROPERTIES

• Acid pKa: 9.824619
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6628635
• LogD (pH = 7.4): 3.6741097
• Log P: 3.6627178
• Molar Refractivity: 85.9315 cm^3
• Polarizability: 32.58002 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true