2-chloro-N-(2-methyl-5-nitrobenzenesulfonyl)ethanimidamide

• ChemBase ID: 78935
• Molecular Formular: C9H10ClN3O4S
• Molecular Mass: 291.7114
• Monoisotopic Mass: 291.0080545
• SMILES: S(=O)(=O)(c1cc(ccc1C)[N+](=O)[O-])NC(=N)CCl
• Canonical SMILES: ClCC(=N)NS(=O)(=O)c1cc(ccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C9H10ClN3O4S/c1-6-2-3-7(13(14)15)4-8(6)18(16,17)12-9(11)5-10/h2-4H,5H2,1H3,(H2,11,12)
• InChIKey: TZTJNOJXFIEXSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-methyl-5-nitrobenzenesulfonyl)ethanimidamide
• IUPAC Traditional name: 2-chloro-N-(2-methyl-5-nitrobenzenesulfonyl)ethanimidamide
• Synonyms: N1-(2-chloroethanimidoyl)-2-methyl-5-nitrobenzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00117146
• PubChem SID: 162043698
• PubChem CID: 9582098

CALCULATED PROPERTIES

• Acid pKa: 9.4772625
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5712442
• LogD (pH = 7.4): 1.56809
• Log P: 1.5712957
• Molar Refractivity: 77.3729 cm^3
• Polarizability: 25.693567 Å^3
• Polar Surface Area: 115.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true