2-chloro-N-(3-chloro-4-fluorobenzenesulfonyl)ethanimidamide

• ChemBase ID: 95324
• Molecular Formular: C8H7Cl2FN2O2S
• Molecular Mass: 285.1227832
• Monoisotopic Mass: 283.95893205
• SMILES: S(=O)(=O)(c1ccc(c(c1)Cl)F)NC(=N)CCl
• Canonical SMILES: ClCC(=N)NS(=O)(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C8H7Cl2FN2O2S/c9-4-8(12)13-16(14,15)5-1-2-7(11)6(10)3-5/h1-3H,4H2,(H2,12,13)
• InChIKey: MIBASRLJCGHOQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-chloro-4-fluorobenzenesulfonyl)ethanimidamide
• IUPAC Traditional name: 2-chloro-N-(3-chloro-4-fluorobenzenesulfonyl)ethanimidamide
• Synonyms: N1-(2-chloroethanimidoyl)-3-chloro-4-fluorobenzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00117148
• PubChem SID: 162081974
• PubChem CID: 9582261

CALCULATED PROPERTIES

• Acid pKa: 8.727442
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8643978
• LogD (pH = 7.4): 1.8469933
• Log P: 1.8646368
• Molar Refractivity: 70.0282 cm^3
• Polarizability: 23.709482 Å^3
• Polar Surface Area: 70.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true