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I5S

Summary
Name:ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE
Formula:C20 H22 Cl N3 O3 S
Formal charge:0
Formula weight:419.925 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-[2-({2-[(4-chlorobenzyl)oxy]ethyl}amino)ethyl]isoquinoline-5-sulfonamide
OpenEye OEToolkits1.5.0N-[2-[2-[(4-chlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc1ccc(cc1)COCCNCCNS(=O)(=O)c2cccc3c2ccnc3
SMILES_CANONICALCACTVS3.341Clc1ccc(COCCNCCN[S](=O)(=O)c2cccc3cnccc23)cc1
SMILESCACTVS3.341Clc1ccc(COCCNCCN[S](=O)(=O)c2cccc3cnccc23)cc1
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc2cnccc2c(c1)S(=O)(=O)NCCNCCOCc3ccc(cc3)Cl
SMILESOpenEye OEToolkits1.5.0c1cc2cnccc2c(c1)S(=O)(=O)NCCNCCOCc3ccc(cc3)Cl
InChIInChI1.03InChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2
InChIKeyInChI1.03AUHWQSZMVMMRLM-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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