2-chloro-N-(2,4-difluorobenzenesulfonyl)ethanimidamide

• ChemBase ID: 95323
• Molecular Formular: C8H7ClF2N2O2S
• Molecular Mass: 268.6681864
• Monoisotopic Mass: 267.98848259
• SMILES: S(=O)(=O)(c1ccc(cc1F)F)NC(=N)CCl
• Canonical SMILES: ClCC(=N)NS(=O)(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C8H7ClF2N2O2S/c9-4-8(12)13-16(14,15)7-2-1-5(10)3-6(7)11/h1-3H,4H2,(H2,12,13)
• InChIKey: WYDNOPFOFJRWDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,4-difluorobenzenesulfonyl)ethanimidamide
• IUPAC Traditional name: 2-chloro-N-(2,4-difluorobenzenesulfonyl)ethanimidamide
• Synonyms: N1-(2-chloroethanimidoyl)-2,4-difluorobenzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00117144
• PubChem SID: 162081973
• PubChem CID: 9582260

CALCULATED PROPERTIES

• Acid pKa: 7.91849
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4018192
• LogD (pH = 7.4): 1.3030894
• Log P: 1.4032941
• Molar Refractivity: 65.4398 cm^3
• Polarizability: 21.555635 Å^3
• Polar Surface Area: 70.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true