LIW

4-[4-(BIPHENYL-2-YLMETHYL)PIPERAZIN-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 Count93
Chiral Atom Count0
Bond Count98
Aromatic Bond Count31
2D diagram of LIW

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Chemical Component Summary

Name4-[4-(BIPHENYL-2-YLMETHYL)PIPERAZIN-1-YL]-N-[(4-{[1,1-DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BENZAMIDE
Systematic Name (OpenEye OEToolkits)N-[4-[(2-methyl-1-phenylsulfanyl-propan-2-yl)amino]-3-nitro-phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide
FormulaC40 H41 N5 O5 S2
Molecular Weight735.914
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[O-][N+](=O)c2cc(ccc2NC(C)(C)CSc1ccccc1)S(=O)(=O)NC(=O)c6ccc(N5CCN(Cc4c(c3ccccc3)cccc4)CC5)cc6
SMILESCACTVS3.341CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccccc6
SMILESOpenEye OEToolkits1.5.0CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccccc6
Canonical SMILESCACTVS3.341 CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccccc6
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccccc6
InChIInChI1.03 InChI=1S/C40H41N5O5S2/c1-40(2,29-51-34-14-7-4-8-15-34)41-37-22-21-35(27-38(37)45(47)48)52(49,50)42-39(46)31-17-19-33(20-18-31)44-25-23-43(24-26-44)28-32-13-9-10-16-36(32)30-11-5-3-6-12-30/h3-22,27,41H,23-26,28-29H2,1-2H3,(H,42,46)
InChIKeyInChI1.03 QASBRWUYQCIPKZ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 15991564
ChEMBL CHEMBL218223