ethylimino-[2-(3-ethylsulfonyl-5-pyridin-2-yloxy-2-pyridinyl)-1-methylbenzimidazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane

C23H22F3N5O4S2 — CID 166038805

IUPACethylimino-[2-(3-ethylsulfonyl-5-pyridin-2-yloxy-2-pyridinyl)-1-methylbenzimidazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane
SMILESCCN=S(=O)(c1ccc2c(c1)nc(-c1ncc(Oc3ccccn3)cc1S(=O)(=O)CC)n2C)C(F)(F)F
InChIInChI=1S/C23H22F3N5O4S2/c1-4-29-37(34,23(24,25)26)16-9-10-18-17(13-16)30-22(31(18)3)21-19(36(32,33)5-2)12-15(14-28-21)35-20-8-6-7-11-27-20/h6-14H,4-5H2,1-3H3
InChIKeyAAZPQPJYRPUJAY-UHFFFAOYSA-N
MW553.59 g/mol
LogP4.98
Rot. Bonds7

About ethylimino-[2-(3-ethylsulfonyl-5-pyridin-2-yloxy-2-pyridinyl)-1-methylbenzimidazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane

ethylimino-[2-(3-ethylsulfonyl-5-pyridin-2-yloxy-2-pyridinyl)-1-methylbenzimidazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane (PubChem CID 166038805) has the molecular formula C23H22F3N5O4S2 and a molecular weight of 553.59 g/mol. Its IUPAC name is ethylimino-[2-(3-ethylsulfonyl-5-pyridin-2-yloxy-2-pyridinyl)-1-methylbenzimidazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane.

Molecular Properties

Compound Nameethylimino-[2-(3-ethylsulfonyl-5-pyridin-2-yloxy-2-pyridinyl)-1-methylbenzimidazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane
PubChem CID166038805
Molecular FormulaC23H22F3N5O4S2
Molecular Weight553.59 g/mol
Exact Mass553.11
IUPAC Nameethylimino-[2-(3-ethylsulfonyl-5-pyridin-2-yloxy-2-pyridinyl)-1-methylbenzimidazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane
SMILESCCN=S(=O)(c1ccc2c(c1)nc(-c1ncc(Oc3ccccn3)cc1S(=O)(=O)CC)n2C)C(F)(F)F
InChIInChI=1S/C23H22F3N5O4S2/c1-4-29-37(34,23(24,25)26)16-9-10-18-17(13-16)30-22(31(18)3)21-19(36(32,33)5-2)12-15(14-28-21)35-20-8-6-7-11-27-20/h6-14H,4-5H2,1-3H3
InChIKeyAAZPQPJYRPUJAY-UHFFFAOYSA-N
XLogP4.98
TPSA116.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethylimino-[2-(3-ethylsulfonyl-5-pyridin-2-yloxy-2-pyridinyl)-1-methylbenzimidazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane?
The IUPAC name of ethylimino-[2-(3-ethylsulfonyl-5-pyridin-2-yloxy-2-pyridinyl)-1-methylbenzimidazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane (CID 166038805) is ethylimino-[2-(3-ethylsulfonyl-5-pyridin-2-yloxy-2-pyridinyl)-1-methylbenzimidazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane.
What is the SMILES notation for ethylimino-[2-(3-ethylsulfonyl-5-pyridin-2-yloxy-2-pyridinyl)-1-methylbenzimidazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane?
The canonical SMILES for ethylimino-[2-(3-ethylsulfonyl-5-pyridin-2-yloxy-2-pyridinyl)-1-methylbenzimidazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane is CCN=S(=O)(c1ccc2c(c1)nc(-c1ncc(Oc3ccccn3)cc1S(=O)(=O)CC)n2C)C(F)(F)F.
What is the InChIKey of ethylimino-[2-(3-ethylsulfonyl-5-pyridin-2-yloxy-2-pyridinyl)-1-methylbenzimidazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane?
The InChIKey is AAZPQPJYRPUJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4S2/c1-4-29-37(34,23(24,25)26)16-9-10-18-17(13-16)30-22(31(18)3)21-19(36(32,33)5-2)12-15(14-28-21)35-20-8-6-7-11-27-20/h6-14H,4-5H2,1-3H3.
What are the key properties of ethylimino-[2-(3-ethylsulfonyl-5-pyridin-2-yloxy-2-pyridinyl)-1-methylbenzimidazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane?
ethylimino-[2-(3-ethylsulfonyl-5-pyridin-2-yloxy-2-pyridinyl)-1-methylbenzimidazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane has a molecular weight of 553.59 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethylimino-[2-(3-ethylsulfonyl-5-pyridin-2-yloxy-2-pyridinyl)-1-methylbenzimidazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane is sourced from PubChem (CID 166038805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).