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X1D

Summary
Name:N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide
Formula:C28 H21 F6 N O4 S
Formal charge:0
Formula weight:581.526 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide
OpenEye OEToolkits2.0.7~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}-[(4-phenoxyphenyl)methyl]benzenesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(N(Cc1ccc(Oc2ccccc2)cc1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI1.06InChI=1S/C28H21F6NO4S/c29-27(30,31)26(36,28(32,33)34)21-13-15-22(16-14-21)35(40(37,38)25-9-5-2-6-10-25)19-20-11-17-24(18-12-20)39-23-7-3-1-4-8-23/h1-18,36H,19H2
InChIKeyInChI1.06OEAZXUIHXGZVAI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(c1ccc(cc1)N(Cc2ccc(Oc3ccccc3)cc2)[S](=O)(=O)c4ccccc4)(C(F)(F)F)C(F)(F)F
SMILESCACTVS3.385OC(c1ccc(cc1)N(Cc2ccc(Oc3ccccc3)cc2)[S](=O)(=O)c4ccccc4)(C(F)(F)F)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)Oc2ccc(cc2)CN(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c4ccccc4
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)Oc2ccc(cc2)CN(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c4ccccc4

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數據於2024-07-10公開中

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