2CD

3,5-DICHLORO-3'-[(DIETHYLAMINO)METHYL]-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BIPHENYL-4-SULFONAMIDE

Created: 2011-09-29
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count0
Bond Count62
Aromatic Bond Count17
2D diagram of 2CD
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Chemical Component Summary

Name3,5-DICHLORO-3'-[(DIETHYLAMINO)METHYL]-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BIPHENYL-4-SULFONAMIDE
Systematic Name (OpenEye OEToolkits)2,6-bis(chloranyl)-4-[3-(diethylaminomethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
FormulaC23 H28 Cl2 N4 O2 S
Molecular Weight495.465
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc2cc(c1cccc(c1)CN(CC)CC)cc(Cl)c2S(=O)(=O)Nc3c(n(nc3C)C)C
SMILESCACTVS3.385CCN(CC)Cc1cccc(c1)c2cc(Cl)c(c(Cl)c2)[S](=O)(=O)Nc3c(C)nn(C)c3C
SMILESOpenEye OEToolkits1.9.2CCN(CC)Cc1cccc(c1)c2cc(c(c(c2)Cl)S(=O)(=O)Nc3c(nn(c3C)C)C)Cl
Canonical SMILESCACTVS3.385 CCN(CC)Cc1cccc(c1)c2cc(Cl)c(c(Cl)c2)[S](=O)(=O)Nc3c(C)nn(C)c3C
Canonical SMILESOpenEye OEToolkits1.9.2 CCN(CC)Cc1cccc(c1)c2cc(c(c(c2)Cl)S(=O)(=O)Nc3c(nn(c3C)C)C)Cl
InChIInChI1.03 InChI=1S/C23H28Cl2N4O2S/c1-6-29(7-2)14-17-9-8-10-18(11-17)19-12-20(24)23(21(25)13-19)32(30,31)27-22-15(3)26-28(5)16(22)4/h8-13,27H,6-7,14H2,1-5H3
InChIKeyInChI1.03 AGAPYTXFHCVDOQ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1951296
PubChem 54669606
ChEMBL CHEMBL1951296