2-chloro-N-(3,5-dichlorobenzenesulfonyl)ethanimidamide

• ChemBase ID: 78937
• Molecular Formular: C8H7Cl3N2O2S
• Molecular Mass: 301.57738
• Monoisotopic Mass: 299.92938151
• SMILES: S(=O)(=O)(c1cc(cc(c1)Cl)Cl)NC(=N)CCl
• Canonical SMILES: ClCC(=N)NS(=O)(=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C8H7Cl3N2O2S/c9-4-8(12)13-16(14,15)7-2-5(10)1-6(11)3-7/h1-3H,4H2,(H2,12,13)
• InChIKey: TXCHGXBZZNKBHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3,5-dichlorobenzenesulfonyl)ethanimidamide
• IUPAC Traditional name: 2-chloro-N-(3,5-dichlorobenzenesulfonyl)ethanimidamide
• Synonyms: N1-(2-chloroethanimidoyl)-3,5-dichlorobenzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00117154
• PubChem SID: 162043700
• PubChem CID: 9582100

CALCULATED PROPERTIES

• Acid pKa: 8.41376
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3254995
• LogD (pH = 7.4): 2.2905917
• Log P: 2.3259795
• Molar Refractivity: 74.6166 cm^3
• Polarizability: 25.833778 Å^3
• Polar Surface Area: 70.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true