4-ethoxy-3-{2-methyl-7-oxo-3-propyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzene-1-sulfonyl chloride

• ChemBase ID: 165815
• Molecular Formular: C17H19ClN4O4S
• Molecular Mass: 410.87516
• Monoisotopic Mass: 410.08155379
• SMILES: ClS(=O)(=O)c1ccc(c(c1)c1nc2c(c(=O)[nH]1)nn(c2CCC)C)OCC
• Canonical SMILES: CCCc1n(C)nc2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)Cl
• InChI: InChI=1S/C17H19ClN4O4S/c1-4-6-12-14-15(21-22(12)3)17(23)20-16(19-14)11-9-10(27(18,24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H,19,20,23)
• InChIKey: XPOJLYGSFUUUDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-{2-methyl-7-oxo-3-propyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-ethoxy-3-{2-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonyl chloride
• Synonyms: 3-(6,7-Dihydro-2-methyl-7-oxo-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxy-benzenesulfonyl Chloride; Demethylpiperazinyl Iso Sildenafil Sulfonyl Chloride

Database IDs

• CAS Number: 501120-42-9
• PubChem SID: 162259948
• PubChem CID: 12051863

CALCULATED PROPERTIES

• Acid pKa: 8.268841
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7527628
• LogD (pH = 7.4): 2.704971
• Log P: 2.7534175
• Molar Refractivity: 116.2725 cm^3
• Polarizability: 39.114613 Å^3
• Polar Surface Area: 102.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Tetrahydrofuran
• Apperance: Off-white Solid

Safety Information

• Storage Condition: Refrigerator, under inert atmosphere

DETAILS

Toronto Research Chemicals - D231290

Iso Sildenafil (I900800) derivative. Intermediate in the preparation of Iso Sildenafil and Iso Viagra.

REFERENCES

• El-Abadelah, M. et al.; J. Heterocyclic Chem. 39, 1055 (2002)