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PIU

Summary
Name:1-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}-2,4,6-TRIMETHYLPYRIDINIUM
Synonyms:1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM
Formula:C16 H21 N2 O2 S
Formal charge:1
Formula weight:305.415 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042,4,6-trimethyl-1-[2-(4-sulfamoylphenyl)ethyl]pyridinium
OpenEye OEToolkits1.5.04-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(N)c1ccc(cc1)CC[n+]2c(cc(cc2C)C)C
SMILES_CANONICALCACTVS3.341Cc1cc(C)[n+](CCc2ccc(cc2)[S](N)(=O)=O)c(C)c1
SMILESCACTVS3.341Cc1cc(C)[n+](CCc2ccc(cc2)[S](N)(=O)=O)c(C)c1
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1cc([n+](c(c1)C)CCc2ccc(cc2)S(=O)(=O)N)C
SMILESOpenEye OEToolkits1.5.0Cc1cc([n+](c(c1)C)CCc2ccc(cc2)S(=O)(=O)N)C
InChIInChI1.03InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
InChIKeyInChI1.03UXBCHTZINZNVRG-UHFFFAOYSA-N

219140

PDB entries from 2024-05-01

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