LIU

N-[(4-{[1,1-dimethyl-2-(phenylthio)ethyl]amino}-3-nitrophenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide

Created:2006-12-07
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count77
Chiral Atom Count0
Bond Count80
Aromatic Bond Count18
2D diagram of LIU

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Chemical Component Summary

NameN-[(4-{[1,1-dimethyl-2-(phenylthio)ethyl]amino}-3-nitrophenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide
Systematic Name (OpenEye OEToolkits)4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanyl-propan-2-yl)amino]-3-nitro-phenyl]sulfonyl-benzamide
FormulaC30 H36 N4 O5 S2
Molecular Weight596.761
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[O-][N+](=O)c2cc(ccc2NC(C)(C)CSc1ccccc1)S(=O)(=O)NC(=O)c3ccc(cc3)N4CCC(CC4)(C)C
SMILESCACTVS3.341CC1(C)CCN(CC1)c2ccc(cc2)C(=O)N[S](=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c(c3)[N+]([O-])=O
SMILESOpenEye OEToolkits1.5.0CC1(CCN(CC1)c2ccc(cc2)C(=O)NS(=O)(=O)c3ccc(c(c3)[N+](=O)[O-])NC(C)(C)CSc4ccccc4)C
Canonical SMILESCACTVS3.341 CC1(C)CCN(CC1)c2ccc(cc2)C(=O)N[S](=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c(c3)[N+]([O-])=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC1(CCN(CC1)c2ccc(cc2)C(=O)NS(=O)(=O)c3ccc(c(c3)[N+](=O)[O-])NC(C)(C)CSc4ccccc4)C
InChIInChI1.03 InChI=1S/C30H36N4O5S2/c1-29(2)16-18-33(19-17-29)23-12-10-22(11-13-23)28(35)32-41(38,39)25-14-15-26(27(20-25)34(36)37)31-30(3,4)21-40-24-8-6-5-7-9-24/h5-15,20,31H,16-19,21H2,1-4H3,(H,32,35)
InChIKeyInChI1.03 FQHHQKOASLDQEQ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL387141
PubChem 15991562
ChEMBL CHEMBL387141