XKN

3-ethynyl-5-{[(3R)-4-{1-[(2-methoxyphenyl)methyl]-1H-benzimidazole-5-carbonyl}-3-methylpiperazin-1-yl]methyl}benzene-1-sulfonyl fluoride

Created:2022-11-23
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count1
Bond Count73
Aromatic Bond Count22
2D diagram of XKN
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Chemical Component Summary

Name3-ethynyl-5-{[(3R)-4-{1-[(2-methoxyphenyl)methyl]-1H-benzimidazole-5-carbonyl}-3-methylpiperazin-1-yl]methyl}benzene-1-sulfonyl fluoride
Systematic Name (OpenEye OEToolkits)3-ethynyl-5-[[(3~{R})-4-[1-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]carbonyl-3-methyl-piperazin-1-yl]methyl]benzenesulfonyl fluoride
FormulaC30 H29 F N4 O4 S
Molecular Weight560.639
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01COc1ccccc1Cn1cnc2cc(ccc12)C(=O)N1CCN(Cc2cc(cc(C#C)c2)S(F)(=O)=O)CC1C
SMILESCACTVS3.385COc1ccccc1Cn2cnc3cc(ccc23)C(=O)N4CCN(C[CH]4C)Cc5cc(cc(c5)[S](F)(=O)=O)C#C
SMILESOpenEye OEToolkits2.0.7CC1CN(CCN1C(=O)c2ccc3c(c2)ncn3Cc4ccccc4OC)Cc5cc(cc(c5)S(=O)(=O)F)C#C
Canonical SMILESCACTVS3.385 COc1ccccc1Cn2cnc3cc(ccc23)C(=O)N4CCN(C[C@H]4C)Cc5cc(cc(c5)[S](F)(=O)=O)C#C
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@H]1CN(CCN1C(=O)c2ccc3c(c2)ncn3Cc4ccccc4OC)Cc5cc(cc(c5)S(=O)(=O)F)C#C
InChIInChI1.06 InChI=1S/C30H29FN4O4S/c1-4-22-13-23(15-26(14-22)40(31,37)38)18-33-11-12-35(21(2)17-33)30(36)24-9-10-28-27(16-24)32-20-34(28)19-25-7-5-6-8-29(25)39-3/h1,5-10,13-16,20-21H,11-12,17-19H2,2-3H3/t21-/m1/s1
InChIKeyInChI1.06 ADWDKRWBNOJKEH-OAQYLSRUSA-N

Related Resource References

Resource NameReference
PubChem 168451739