1-(2-{[4-(benzenesulfonyl)phenyl]methoxy}-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole; nitric acid

• ChemBase ID: 168936
• Molecular Formular: C24H21Cl2N3O6S
• Molecular Mass: 550.41104
• Monoisotopic Mass: 549.05281177
• SMILES: C(C(c1c(cc(cc1)Cl)Cl)OCc1ccc(cc1)S(=O)(=O)c1ccccc1)n1cncc1.[N+](=O)([O-])O
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncc1)OCc1ccc(cc1)S(=O)(=O)c1ccccc1.[O-][N+](=O)O
• InChI: InChI=1S/C24H20Cl2N2O3S.HNO3/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)31-16-18-6-9-21(10-7-18)32(29,30)20-4-2-1-3-5-20;2-1(3)4/h1-14,17,24H,15-16H2;(H,2,3,4)
• InChIKey: LUHDNFHJIZAZPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[4-(benzenesulfonyl)phenyl]methoxy}-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole; nitric acid
• IUPAC Traditional name: 1-(2-{[4-(benzenesulfonyl)phenyl]methoxy}-2-(2,4-dichlorophenyl)ethyl)imidazole; acid, nitric
• Synonyms: 1-[2-(2,4-Dichlorophenyl)-2-[[4-(phenylsulfonyl)phenyl]methoxy]ethyl]-1H-imidazole Nitrate; Fenticonazole Sulfone Nitric Acid Salt

Database IDs

• CAS Number: 80676-29-5
• PubChem SID: 162263068
• PubChem CID: 71316742

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.172909
• LogD (pH = 7.4): 5.637405
• Log P: 5.7031136
• Molar Refractivity: 126.9902 cm^3
• Polarizability: 50.261684 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - F279260

Fenticonazole nitrate (F279250) impurity, with antimycotic and antibacterial activity.

REFERENCES

• Nardi, D., et al.: Arzneim.-Forsch., 31, 2123 (1981)