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T3G

Summary
Name:1-{4-[(2,6-difluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
Formula:C12 H14 F2 N2 O3 S
Formal charge:0
Formula weight:304.313 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-{4-[(2,6-difluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
OpenEye OEToolkits2.0.71-[4-[2,6-bis(fluoranyl)phenyl]sulfonylpiperazin-1-yl]ethanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N2(CCN(S(c1c(cccc1F)F)(=O)=O)CC2)C(=O)C
InChIInChI1.03InChI=1S/C12H14F2N2O3S/c1-9(17)15-5-7-16(8-6-15)20(18,19)12-10(13)3-2-4-11(12)14/h2-4H,5-8H2,1H3
InChIKeyInChI1.03IQKBRWMUAKOXSG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(=O)N1CCN(CC1)[S](=O)(=O)c2c(F)cccc2F
SMILESCACTVS3.385CC(=O)N1CCN(CC1)[S](=O)(=O)c2c(F)cccc2F
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(=O)N1CCN(CC1)S(=O)(=O)c2c(cccc2F)F
SMILESOpenEye OEToolkits2.0.7CC(=O)N1CCN(CC1)S(=O)(=O)c2c(cccc2F)F

218853

PDB entries from 2024-04-24

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