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

• ChemBase ID: 167695
• Molecular Formular: C17H19ClN4O3S2
• Molecular Mass: 426.94076
• Monoisotopic Mass: 426.05871017
• SMILES: c1(ccc(c(c1)c1nc2c(c(=S)[nH]1)n(nc2CCC)C)OCC)S(=O)(=O)Cl
• Canonical SMILES: CCCc1nn(c2c1nc([nH]c2=S)c1cc(ccc1OCC)S(=O)(=O)Cl)C
• InChI: InChI=1S/C17H19ClN4O3S2/c1-4-6-12-14-15(22(3)21-12)17(26)20-16(19-14)11-9-10(27(18,23)24)7-8-13(11)25-5-2/h7-9H,4-6H2,1-3H3,(H,19,20,26)
• InChIKey: VLXMCAKSJJKKTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-{1-methyl-3-propyl-7-sulfanylidene-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-ethoxy-3-{1-methyl-3-propyl-7-sulfanylidene-6H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonyl chloride
• Synonyms: 3-(6,7-Dihydro-1-methyl-3-propyl-7-thioxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxy-benzenesulfonyl Chloride

Database IDs

• CAS Number: 479074-07-2
• PubChem SID: 162261828
• PubChem CID: 23139638

CALCULATED PROPERTIES

• Acid pKa: 11.502826
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2872596
• LogD (pH = 7.4): 3.2872298
• Log P: 3.28726
• Molar Refractivity: 124.0576 cm^3
• Polarizability: 42.397633 Å^3
• Polar Surface Area: 85.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D449445

Sildenafil impurity.