PXD

2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide

Created: 2014-06-05
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count0
Bond Count48
Aromatic Bond Count16
2D diagram of PXD
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Chemical Component Summary

Name2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
SynonymsPenoxsulam
Systematic Name (OpenEye OEToolkits)2-[2,2-bis(fluoranyl)ethoxy]-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
FormulaC16 H14 F5 N5 O5 S
Molecular Weight483.37
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC(F)(F)c1cccc(OCC(F)F)c1S(=O)(=O)Nc2nc3c(OC)cnc(OC)n3n2
SMILESCACTVS3.385COc1cnc(OC)n2nc(N[S](=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12
SMILESOpenEye OEToolkits1.7.6COc1cnc(n2c1nc(n2)NS(=O)(=O)c3c(cccc3OCC(F)F)C(F)(F)F)OC
Canonical SMILESCACTVS3.385 COc1cnc(OC)n2nc(N[S](=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12
Canonical SMILESOpenEye OEToolkits1.7.6 COc1cnc(n2c1nc(n2)NS(=O)(=O)c3c(cccc3OCC(F)F)C(F)(F)F)OC
InChIInChI1.03 InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)
InChIKeyInChI1.03 SYJGKVOENHZYMQ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 11784975
ChEMBL CHEMBL1895913
ChEBI CHEBI:81776
CCDC/CSD NEFTUQ