VQ9

2-[methyl(methylsulfonyl)amino]-~{N}-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide

Created: 2023-09-18
Last modified:  2024-04-17

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count0
Bond Count70
Aromatic Bond Count18
2D diagram of VQ9
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Chemical Component Summary

Name2-[methyl(methylsulfonyl)amino]-~{N}-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide
Systematic Name (OpenEye OEToolkits)2-[methyl(methylsulfonyl)amino]-~{N}-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide
FormulaC26 H27 F3 N4 O5 S2
Molecular Weight596.642
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F)[S](C)(=O)=O
SMILESOpenEye OEToolkits2.0.7CN(c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F)S(=O)(=O)C
Canonical SMILESCACTVS3.385 CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F)[S](C)(=O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CN(c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F)S(=O)(=O)C
InChIInChI1.06 InChI=1S/C26H27F3N4O5S2/c1-31(39(2,35)36)24-9-4-3-8-23(24)25(34)30-20-10-12-22(13-11-20)40(37,38)33-16-14-32(15-17-33)21-7-5-6-19(18-21)26(27,28)29/h3-13,18H,14-17H2,1-2H3,(H,30,34)
InChIKeyInChI1.06 JURGWQSEARSCQN-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 166075264