2-chloro-N-(2,4-dichloro-6-methylbenzenesulfonyl)-3-methoxypropanimidamide

• ChemBase ID: 81561
• Molecular Formular: C11H13Cl3N2O3S
• Molecular Mass: 359.65652
• Monoisotopic Mass: 357.97124633
• SMILES: S(=O)(=O)(c1c(cc(cc1C)Cl)Cl)NC(=N)C(Cl)COC
• Canonical SMILES: COCC(C(=N)NS(=O)(=O)c1c(C)cc(cc1Cl)Cl)Cl
• InChI: InChI=1S/C11H13Cl3N2O3S/c1-6-3-7(12)4-8(13)10(6)20(17,18)16-11(15)9(14)5-19-2/h3-4,9H,5H2,1-2H3,(H2,15,16)
• InChIKey: VYZGISWRCPMPFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,4-dichloro-6-methylbenzenesulfonyl)-3-methoxypropanimidamide
• IUPAC Traditional name: 2-chloro-N-(2,4-dichloro-6-methylbenzenesulfonyl)-3-methoxypropanimidamide
• Synonyms: N1-(2-chloro-3-methoxypropanimidoyl)-2,4-dichloro-6-methylbenzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00104529
• PubChem SID: 162068680
• PubChem CID: 5708832

CALCULATED PROPERTIES

• Acid pKa: 8.39045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0038846
• LogD (pH = 7.4): 2.9671454
• Log P: 3.0043817
• Molar Refractivity: 90.4466 cm^3
• Polarizability: 31.995142 Å^3
• Polar Surface Area: 79.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true