LTS

2-cyano-1-pyridin-4-yl-3-(4-{[3-(trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine

Created: 2013-08-15
Last modified:  2013-12-25

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count0
Bond Count51
Aromatic Bond Count18
2D diagram of LTS
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Chemical Component Summary

Name2-cyano-1-pyridin-4-yl-3-(4-{[3-(trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine
Systematic Name (OpenEye OEToolkits)2-cyano-1-pyridin-4-yl-3-[[4-[3-(trifluoromethyloxy)phenyl]sulfonylphenyl]methyl]guanidine
FormulaC21 H16 F3 N5 O3 S
Molecular Weight475.444
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC(F)(F)Oc1cc(ccc1)S(=O)(=O)c2ccc(cc2)CN/C(=N\C#N)Nc3ccncc3
SMILESCACTVS3.385FC(F)(F)Oc1cccc(c1)[S](=O)(=O)c2ccc(CNC(Nc3ccncc3)=NC#N)cc2
SMILESOpenEye OEToolkits1.7.6c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNC(=NC#N)Nc3ccncc3)OC(F)(F)F
Canonical SMILESCACTVS3.385 FC(F)(F)Oc1cccc(c1)[S](=O)(=O)c2ccc(CNC(Nc3ccncc3)=NC#N)cc2
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CN/C(=N\C#N)/Nc3ccncc3)OC(F)(F)F
InChIInChI1.03 InChI=1S/C21H16F3N5O3S/c22-21(23,24)32-17-2-1-3-19(12-17)33(30,31)18-6-4-15(5-7-18)13-27-20(28-14-25)29-16-8-10-26-11-9-16/h1-12H,13H2,(H2,26,27,28,29)
InChIKeyInChI1.03 OSHZYJJYBZWSLR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3098609
PubChem 56929167
ChEMBL CHEMBL3098609