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XZ2

Summary
Name:2-(3-chloro-4-fluorobenzyl)-6,7-dihydroxy-N,N-dimethyl-1-oxo-2,3-dihydro-1H-isoindole-4-sulfonamide
Formula:C17 H16 Cl F N2 O5 S
Formal charge:0
Formula weight:414.836 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-(3-chloro-4-fluorobenzyl)-6,7-dihydroxy-N,N-dimethyl-1-oxo-2,3-dihydro-1H-isoindole-4-sulfonamide
OpenEye OEToolkits1.7.62-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-N,N-dimethyl-6,7-bis(oxidanyl)-1-oxidanylidene-3H-isoindole-4-sulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(c2cc(O)c(O)c1C(=O)N(Cc12)Cc3ccc(F)c(Cl)c3)N(C)C
InChIInChI1.03InChI=1S/C17H16ClFN2O5S/c1-20(2)27(25,26)14-6-13(22)16(23)15-10(14)8-21(17(15)24)7-9-3-4-12(19)11(18)5-9/h3-6,22-23H,7-8H2,1-2H3
InChIKeyInChI1.03AUHJAAAKTCEGOJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CN(C)[S](=O)(=O)c1cc(O)c(O)c2C(=O)N(Cc3ccc(F)c(Cl)c3)Cc12
SMILESCACTVS3.370CN(C)[S](=O)(=O)c1cc(O)c(O)c2C(=O)N(Cc3ccc(F)c(Cl)c3)Cc12
SMILES_CANONICALOpenEye OEToolkits1.7.6CN(C)S(=O)(=O)c1cc(c(c2c1CN(C2=O)Cc3ccc(c(c3)Cl)F)O)O
SMILESOpenEye OEToolkits1.7.6CN(C)S(=O)(=O)c1cc(c(c2c1CN(C2=O)Cc3ccc(c(c3)Cl)F)O)O

225946

PDB entries from 2024-10-09

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