B22

[2,2'-{[2-({3-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONYL]PHENYL}AMINO)-2-OXOETHYL]IMINO}DIACETATO(2-)-KAPPAO]COPPER

Created: 2006-03-27
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count0
Bond Count59
Aromatic Bond Count12
2D diagram of B22
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Chemical Component Summary

Name[2,2'-{[2-({3-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONYL]PHENYL}AMINO)-2-OXOETHYL]IMINO}DIACETATO(2-)-KAPPAO]COPPER
Systematic Name (OpenEye OEToolkits)3-[2-(4,8-dioxo-1,3-dioxa-6-aza-2$l^{2}-cupracyclooct-6-yl)ethanoylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
FormulaC21 H22 Cu N4 O8 S
Molecular Weight554.032
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C1O[Cu]OC(=O)CN(C1)CC(=O)Nc3cc(C(=O)NCCc2ccc(cc2)S(=O)(=O)N)ccc3
SMILESCACTVS3.341N[S](=O)(=O)c1ccc(CCNC(=O)c2cccc(NC(=O)CN3CC(=O)O[Cu]OC(=O)C3)c2)cc1
SMILESOpenEye OEToolkits1.5.0c1cc(cc(c1)NC(=O)CN2CC(=O)O[Cu]OC(=O)C2)C(=O)NCCc3ccc(cc3)S(=O)(=O)N
Canonical SMILESCACTVS3.341 N[S](=O)(=O)c1ccc(CCNC(=O)c2cccc(NC(=O)CN3CC(=O)O[Cu]OC(=O)C3)c2)cc1
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(cc(c1)NC(=O)CN2CC(=O)O[Cu]OC(=O)C2)C(=O)NCCc3ccc(cc3)S(=O)(=O)N
InChIInChI1.03 InChI=1S/C21H24N4O8S.Cu/c22-34(32,33)17-6-4-14(5-7-17)8-9-23-21(31)15-2-1-3-16(10-15)24-18(26)11-25(12-19(27)28)13-20(29)30;/h1-7,10H,8-9,11-13H2,(H,23,31)(H,24,26)(H,27,28)(H,29,30)(H2,22,32,33);/q;+2/p-2
InChIKeyInChI1.03 BFNCODDGGUDYNJ-UHFFFAOYSA-L

Related Resource References

Resource NameReference
PubChem 11840923, 15978000