P3U

2,6-DICHLORO-4-(2-PIPERAZIN-1-YLPYRIDIN-4-YL)-N-(1,5-DIMETHYL,3-ISOBUTYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE

Created: 2013-10-09
Last modified:  2014-09-17

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count0
Bond Count68
Aromatic Bond Count17
2D diagram of P3U
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Chemical Component Summary

Name2,6-DICHLORO-4-(2-PIPERAZIN-1-YLPYRIDIN-4-YL)-N-(1,5-DIMETHYL,3-ISOBUTYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE
Systematic Name (OpenEye OEToolkits)2,6-bis(chloranyl)-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-piperazin-1-ylpyridin-4-yl)benzenesulfonamide
FormulaC24 H30 Cl2 N6 O2 S
Molecular Weight537.505
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc3cc(c2ccnc(N1CCNCC1)c2)cc(Cl)c3S(=O)(=O)Nc4c(n(nc4CC(C)C)C)C
SMILESCACTVS3.385CC(C)Cc1nn(C)c(C)c1N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4
SMILESOpenEye OEToolkits1.9.2Cc1c(c(nn1C)CC(C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl
Canonical SMILESCACTVS3.385 CC(C)Cc1nn(C)c(C)c1N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1c(c(nn1C)CC(C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl
InChIInChI1.03 InChI=1S/C24H30Cl2N6O2S/c1-15(2)11-21-23(16(3)31(4)29-21)30-35(33,34)24-19(25)12-18(13-20(24)26)17-5-6-28-22(14-17)32-9-7-27-8-10-32/h5-6,12-15,27,30H,7-11H2,1-4H3
InChIKeyInChI1.03 WKTSLVQYGBHNRV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3357685
PubChem 58561243
ChEMBL CHEMBL3357685