2EU

1,1,1,3,3,3-hexafluoro-2-{4-[4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol

Created: 2013-10-01
Last modified:  2014-03-12

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count0
Bond Count48
Aromatic Bond Count11
2D diagram of 2EU
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Chemical Component Summary

Name1,1,1,3,3,3-hexafluoro-2-{4-[4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol
Systematic Name (OpenEye OEToolkits)1,1,1,3,3,3-hexakis(fluoranyl)-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propan-2-ol
FormulaC17 H16 F6 N2 O3 S2
Molecular Weight474.441
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(N2CCN(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)CC2)c3sccc3
SMILESCACTVS3.385OC(c1ccc(cc1)N2CCN(CC2)[S](=O)(=O)c3sccc3)(C(F)(F)F)C(F)(F)F
SMILESOpenEye OEToolkits1.7.6c1cc(sc1)S(=O)(=O)N2CCN(CC2)c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O
Canonical SMILESCACTVS3.385 OC(c1ccc(cc1)N2CCN(CC2)[S](=O)(=O)c3sccc3)(C(F)(F)F)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(sc1)S(=O)(=O)N2CCN(CC2)c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O
InChIInChI1.03 InChI=1S/C17H16F6N2O3S2/c18-16(19,20)15(26,17(21,22)23)12-3-5-13(6-4-12)24-7-9-25(10-8-24)30(27,28)14-2-1-11-29-14/h1-6,11,26H,7-10H2
InChIKeyInChI1.03 FTXKDYBMOPKENQ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3113992
PubChem 56832521
ChEMBL CHEMBL3113992