LI0

4-(4-BENZYL-4-METHOXYPIPERIDIN-1-YL)-N-[(4-{[1,1-DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BENZAMIDE

Created:2006-12-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count88
Chiral Atom Count0
Bond Count92
Aromatic Bond Count24
2D diagram of LI0

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Chemical Component Summary

Name4-(4-BENZYL-4-METHOXYPIPERIDIN-1-YL)-N-[(4-{[1,1-DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BENZAMIDE
Systematic Name (OpenEye OEToolkits)4-[4-methoxy-4-(phenylmethyl)piperidin-1-yl]-N-[4-[(2-methyl-1-phenylsulfanyl-propan-2-yl)amino]-3-nitro-phenyl]sulfonyl-benzamide
FormulaC36 H40 N4 O6 S2
Molecular Weight688.856
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[O-][N+](=O)c2cc(ccc2NC(C)(C)CSc1ccccc1)S(=O)(=O)NC(=O)c3ccc(cc3)N4CCC(OC)(CC4)Cc5ccccc5
SMILESCACTVS3.341COC1(CCN(CC1)c2ccc(cc2)C(=O)N[S](=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c(c3)[N+]([O-])=O)Cc5ccccc5
SMILESOpenEye OEToolkits1.5.0CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCC(CC4)(Cc5ccccc5)OC
Canonical SMILESCACTVS3.341 COC1(CCN(CC1)c2ccc(cc2)C(=O)N[S](=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c(c3)[N+]([O-])=O)Cc5ccccc5
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCC(CC4)(Cc5ccccc5)OC
InChIInChI1.03 InChI=1S/C36H40N4O6S2/c1-35(2,26-47-30-12-8-5-9-13-30)37-32-19-18-31(24-33(32)40(42)43)48(44,45)38-34(41)28-14-16-29(17-15-28)39-22-20-36(46-3,21-23-39)25-27-10-6-4-7-11-27/h4-19,24,37H,20-23,25-26H2,1-3H3,(H,38,41)
InChIKeyInChI1.03 REQAXYXBBHHBCA-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 15991563
ChEMBL CHEMBL218222