2-chloro-N-(4-chlorobenzenesulfonyl)ethanimidamide

• ChemBase ID: 81127
• Molecular Formular: C8H8Cl2N2O2S
• Molecular Mass: 267.13232
• Monoisotopic Mass: 265.96835387
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NC(=N)CCl
• Canonical SMILES: ClCC(=N)NS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H8Cl2N2O2S/c9-5-8(11)12-15(13,14)7-3-1-6(10)2-4-7/h1-4H,5H2,(H2,11,12)
• InChIKey: QUZNYUVHBMIZCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-chlorobenzenesulfonyl)ethanimidamide
• IUPAC Traditional name: 2-chloro-N-(4-chlorobenzenesulfonyl)ethanimidamide
• Synonyms: N1-(2-chloroethanimidoyl)-4-chlorobenzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00105860
• PubChem SID: 162068246
• PubChem CID: 9582142

CALCULATED PROPERTIES

• Acid pKa: 9.269712
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7218583
• LogD (pH = 7.4): 1.7167796
• Log P: 1.7219349
• Molar Refractivity: 69.8118 cm^3
• Polarizability: 23.866087 Å^3
• Polar Surface Area: 70.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true