2,2,2-trichloro-N-(pentamethylbenzenesulfonyl)ethanimidamide

• ChemBase ID: 81078
• Molecular Formular: C13H17Cl3N2O2S
• Molecular Mass: 371.71028
• Monoisotopic Mass: 370.00763183
• SMILES: S(=O)(=O)(c1c(c(c(c(c1C)C)C)C)C)NC(=N)C(Cl)(Cl)Cl
• Canonical SMILES: N=C(C(Cl)(Cl)Cl)NS(=O)(=O)c1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C13H17Cl3N2O2S/c1-6-7(2)9(4)11(10(5)8(6)3)21(19,20)18-12(17)13(14,15)16/h1-5H3,(H2,17,18)
• InChIKey: PCUOQQFXQOEDLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-N-(pentamethylbenzenesulfonyl)ethanimidamide
• IUPAC Traditional name: 2,2,2-trichloro-N-(pentamethylbenzenesulfonyl)ethanimidamide
• Synonyms: N1-(2,2,2-trichloroethanimidoyl)-2,3,4,5,6-pentamethylbenzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00120185
• PubChem SID: 162068197
• PubChem CID: 9582140

CALCULATED PROPERTIES

• Acid pKa: 10.4801035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.900038
• LogD (pH = 7.4): 4.899722
• Log P: 4.9000416
• Molar Refractivity: 100.9744 cm^3
• Polarizability: 34.500065 Å^3
• Polar Surface Area: 70.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true