4-ethoxy-3-{5-methyl-4-oxo-7-propyl-3H,4H-imidazo[4,3-f][1,2,4]triazin-2-yl}benzene-1-sulfonyl chloride

• ChemBase ID: 168352
• Molecular Formular: C17H19ClN4O4S
• Molecular Mass: 410.87516
• Monoisotopic Mass: 410.08155379
• SMILES: ClS(=O)(=O)c1ccc(c(c1)c1nn2c(c(=O)[nH]1)c(nc2CCC)C)OCC
• Canonical SMILES: CCCc1nc(c2n1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)Cl)C
• InChI: InChI=1S/C17H19ClN4O4S/c1-4-6-14-19-10(3)15-17(23)20-16(21-22(14)15)12-9-11(27(18,24)25)7-8-13(12)26-5-2/h7-9H,4-6H2,1-3H3,(H,20,21,23)
• InChIKey: ITOAVBRRRCBWLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-{5-methyl-4-oxo-7-propyl-3H,4H-imidazo[4,3-f][1,2,4]triazin-2-yl}benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-ethoxy-3-{5-methyl-4-oxo-7-propyl-3H-imidazo[4,3-f][1,2,4]triazin-2-yl}benzenesulfonyl chloride
• Synonyms: 3-(1,4-Dihydro-5-methyl-4-oxo-7-propylimidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-benzenesulfonyl Chloride; 4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-3,4-dihydro-imidazo[5,1-f][1,2,4]-triazin-2-yl)benzene-sulfonyl Chloride

Database IDs

• CAS Number: 224789-26-8
• PubChem SID: 162262484
• PubChem CID: 11452619

CALCULATED PROPERTIES

• Acid pKa: 8.993857
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7970251
• LogD (pH = 7.4): 1.7878851
• Log P: 1.7975563
• Molar Refractivity: 103.739 cm^3
• Polarizability: 39.126278 Å^3
• Polar Surface Area: 102.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide
• Apperance: Off-White Solid
• Melting Point: 175-177°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - E892500

Vardenafil Intermediate.

REFERENCES

• Terrett, N.K., et al.: Bioorg. Med. Chem. Lett., 6, 1819, (1996)