VCK

(2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}'-methyl-butanediamide

Created:2021-05-05
Last modified:  2022-03-16

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count1
Bond Count59
Aromatic Bond Count12
2D diagram of VCK

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Chemical Component Summary

Name(2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}'-methyl-butanediamide
Systematic Name (OpenEye OEToolkits)(2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}'-methyl-butanediamide
FormulaC22 H22 F6 N2 O5 S
Molecular Weight540.476
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC[S](=O)(=O)c1ccc(cc1)[CH](CC(=O)NC)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7CCS(=O)(=O)c1ccc(cc1)C(CC(=O)NC)C(=O)Nc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O
Canonical SMILESCACTVS3.385 CC[S](=O)(=O)c1ccc(cc1)[C@@H](CC(=O)NC)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F
Canonical SMILESOpenEye OEToolkits2.0.7 CCS(=O)(=O)c1ccc(cc1)[C@@H](CC(=O)NC)C(=O)Nc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O
InChIInChI1.03 InChI=1S/C22H22F6N2O5S/c1-3-36(34,35)16-10-4-13(5-11-16)17(12-18(31)29-2)19(32)30-15-8-6-14(7-9-15)20(33,21(23,24)25)22(26,27)28/h4-11,17,33H,3,12H2,1-2H3,(H,29,31)(H,30,32)/t17-/m1/s1
InChIKeyInChI1.03 FQOWZQYVIFDJJK-QGZVFWFLSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4856950
PubChem 162678561
ChEMBL CHEMBL4856950