2-chloro-N-[3,5-dichloro-4-(4-nitrophenoxy)benzenesulfonyl]ethanimidamide

• ChemBase ID: 78896
• Molecular Formular: C14H10Cl3N3O5S
• Molecular Mass: 438.6703
• Monoisotopic Mass: 436.94067448
• SMILES: S(=O)(=O)(c1cc(c(c(c1)Cl)Oc1ccc(cc1)[N+](=O)[O-])Cl)NC(=N)CCl
• Canonical SMILES: ClCC(=N)NS(=O)(=O)c1cc(Cl)c(c(c1)Cl)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H10Cl3N3O5S/c15-7-13(18)19-26(23,24)10-5-11(16)14(12(17)6-10)25-9-3-1-8(2-4-9)20(21)22/h1-6H,7H2,(H2,18,19)
• InChIKey: SQBSPDXNRBVQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3,5-dichloro-4-(4-nitrophenoxy)benzenesulfonyl]ethanimidamide
• IUPAC Traditional name: 2-chloro-N-[3,5-dichloro-4-(4-nitrophenoxy)benzenesulfonyl]ethanimidamide
• Synonyms: N1-(2-chloroethanimidoyl)-3,5-dichloro-4-(4-nitrophenoxy)benzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00116657
• PubChem SID: 162043659
• PubChem CID: 9582095

CALCULATED PROPERTIES

• Acid pKa: 8.636596
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.765959
• LogD (pH = 7.4): 3.7446294
• Log P: 3.7662508
• Molar Refractivity: 108.1821 cm^3
• Polarizability: 38.144894 Å^3
• Polar Surface Area: 125.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true