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8U9

Summary
Name:4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sulfamoyl]benzoic acid
Formula:C21 H12 Cl F3 N2 O5 S
Formal charge:0
Formula weight:496.844 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.64-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sulfamoyl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H12ClF3N2O5S/c22-18-7-4-15(10-17(18)21(23,24)25)32-19-8-3-14(9-13(19)11-26)27-33(30,31)16-5-1-12(2-6-16)20(28)29/h1-10,27H,(H,28,29)
InChIKeyInChI1.03DJDKMQCYTRHYFU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(Cl)c(c3)C(F)(F)F)c(c2)C#N
SMILESCACTVS3.385OC(=O)c1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(Cl)c(c3)C(F)(F)F)c(c2)C#N
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(ccc1C(=O)O)S(=O)(=O)Nc2ccc(c(c2)C#N)Oc3ccc(c(c3)C(F)(F)F)Cl
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1C(=O)O)S(=O)(=O)Nc2ccc(c(c2)C#N)Oc3ccc(c(c3)C(F)(F)F)Cl

219140

PDB entries from 2024-05-01

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