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A1DB6

Summary
Name:methyl N-[4-ethyl-3-(morpholine-4-sulfonyl)benzoyl]-N-hexylglycinate
Formula:C22 H34 N2 O6 S
Formal charge:0
Formula weight:454.58 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52methyl N-[4-ethyl-3-(morpholine-4-sulfonyl)benzoyl]-N-hexylglycinate
OpenEye OEToolkits3.1.0.0methyl 2-[(4-ethyl-3-morpholin-4-ylsulfonyl-phenyl)carbonyl-hexyl-amino]ethanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=S(=O)(N1CCOCC1)c1cc(ccc1CC)C(=O)N(CC(=O)OC)CCCCCC
InChIInChI1.06InChI=1S/C22H34N2O6S/c1-4-6-7-8-11-23(17-21(25)29-3)22(26)19-10-9-18(5-2)20(16-19)31(27,28)24-12-14-30-15-13-24/h9-10,16H,4-8,11-15,17H2,1-3H3
InChIKeyInChI1.06TUOAUMHGAZXZHS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCCCCCN(CC(=O)OC)C(=O)c1ccc(CC)c(c1)[S](=O)(=O)N2CCOCC2
SMILESCACTVS3.385CCCCCCN(CC(=O)OC)C(=O)c1ccc(CC)c(c1)[S](=O)(=O)N2CCOCC2
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CCCCCCN(CC(=O)OC)C(=O)c1ccc(c(c1)S(=O)(=O)N2CCOCC2)CC
SMILESOpenEye OEToolkits3.1.0.0CCCCCCN(CC(=O)OC)C(=O)c1ccc(c(c1)S(=O)(=O)N2CCOCC2)CC

256448

PDB entries from 2026-07-15

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