1OO

N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}-4-(trifluoromethyl)benzenesulfonamide

Created: 2013-04-11
Last modified:  2015-10-28

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count0
Bond Count48
Aromatic Bond Count22
2D diagram of 1OO
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Chemical Component Summary

NameN-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}-4-(trifluoromethyl)benzenesulfonamide
Systematic Name (OpenEye OEToolkits)N-[3-[(5-chloranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-bis(fluoranyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
FormulaC21 H11 Cl F5 N3 O3 S
Molecular Weight515.84
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC(F)(F)c1ccc(cc1)S(=O)(=O)Nc2ccc(F)c(c2F)C(=O)c4c3cc(Cl)cnc3nc4
SMILESCACTVS3.370Fc1ccc(N[S](=O)(=O)c2ccc(cc2)C(F)(F)F)c(F)c1C(=O)c3c[nH]c4ncc(Cl)cc34
SMILESOpenEye OEToolkits1.7.6c1cc(ccc1C(F)(F)F)S(=O)(=O)Nc2ccc(c(c2F)C(=O)c3c[nH]c4c3cc(cn4)Cl)F
Canonical SMILESCACTVS3.370 Fc1ccc(N[S](=O)(=O)c2ccc(cc2)C(F)(F)F)c(F)c1C(=O)c3c[nH]c4ncc(Cl)cc34
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(ccc1C(F)(F)F)S(=O)(=O)Nc2ccc(c(c2F)C(=O)c3c[nH]c4c3cc(cn4)Cl)F
InChIInChI1.03 InChI=1S/C21H11ClF5N3O3S/c22-11-7-13-14(9-29-20(13)28-8-11)19(31)17-15(23)5-6-16(18(17)24)30-34(32,33)12-3-1-10(2-4-12)21(25,26)27/h1-9,30H,(H,28,29)
InChIKeyInChI1.03 ZCHAHQLCHCQDFD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 16048801