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2EU

Summary
Name:1,1,1,3,3,3-hexafluoro-2-{4-[4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol
Formula:C17 H16 F6 N2 O3 S2
Formal charge:0
Formula weight:474.441 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011,1,1,3,3,3-hexafluoro-2-{4-[4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol
OpenEye OEToolkits1.7.61,1,1,3,3,3-hexakis(fluoranyl)-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propan-2-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(N2CCN(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)CC2)c3sccc3
InChIInChI1.03InChI=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
InChIKeyInChI1.03FTXKDYBMOPKENQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(c1ccc(cc1)N2CCN(CC2)[S](=O)(=O)c3sccc3)(C(F)(F)F)C(F)(F)F
SMILESCACTVS3.385OC(c1ccc(cc1)N2CCN(CC2)[S](=O)(=O)c3sccc3)(C(F)(F)F)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(sc1)S(=O)(=O)N2CCN(CC2)c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O
SMILESOpenEye OEToolkits1.7.6c1cc(sc1)S(=O)(=O)N2CCN(CC2)c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O

227561

PDB entries from 2024-11-20

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