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63D

Summary
Name:4-chloro-2-{[3-(decyloxy)-5-hydroxybenzyl]oxy}-5-sulfamoylbenzoic acid
Formula:C24 H32 Cl N O7 S
Formal charge:0
Formula weight:514.031 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-chloro-2-{[3-(decyloxy)-5-hydroxybenzyl]oxy}-5-sulfamoylbenzoic acid
OpenEye OEToolkits2.0.44-chloranyl-2-[(3-decoxy-5-oxidanyl-phenyl)methoxy]-5-sulfamoyl-benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c1cc(S(=O)(=O)N)c(Cl)cc1OCc2cc(O)cc(c2)OCCCCCCCCCC)O
InChIInChI1.03InChI=1S/C24H32ClNO7S/c1-2-3-4-5-6-7-8-9-10-32-19-12-17(11-18(27)13-19)16-33-22-15-21(25)23(34(26,30)31)14-20(22)24(28)29/h11-15,27H,2-10,16H2,1H3,(H,28,29)(H2,26,30,31)
InChIKeyInChI1.03ZGUBWBVFSMKCHM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCCCCCCCCCOc1cc(O)cc(COc2cc(Cl)c(cc2C(O)=O)[S](N)(=O)=O)c1
SMILESCACTVS3.385CCCCCCCCCCOc1cc(O)cc(COc2cc(Cl)c(cc2C(O)=O)[S](N)(=O)=O)c1
SMILES_CANONICALOpenEye OEToolkits2.0.4CCCCCCCCCCOc1cc(cc(c1)O)COc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
SMILESOpenEye OEToolkits2.0.4CCCCCCCCCCOc1cc(cc(c1)O)COc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl

246704

PDB entries from 2025-12-24

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