1-(2-ethylsulfonylethyl)-8-methoxy-3-[3-(trifluoromethoxy)phenyl]cinnolin-4-one

C20H19F3N2O5S — CID 66738110

IUPAC1-(2-ethylsulfonylethyl)-8-methoxy-3-[3-(trifluoromethoxy)phenyl]cinnolin-4-one
SMILESCCS(=O)(=O)CCn1nc(-c2cccc(OC(F)(F)F)c2)c(=O)c2cccc(OC)c21
InChIInChI=1S/C20H19F3N2O5S/c1-3-31(27,28)11-10-25-18-15(8-5-9-16(18)29-2)19(26)17(24-25)13-6-4-7-14(12-13)30-20(21,22)23/h4-9,12H,3,10-11H2,1-2H3
InChIKeyUSMVLMOHRRQBBA-UHFFFAOYSA-N
MW456.44 g/mol
LogP3.41
Rot. Bonds7

About 1-(2-ethylsulfonylethyl)-8-methoxy-3-[3-(trifluoromethoxy)phenyl]cinnolin-4-one

1-(2-ethylsulfonylethyl)-8-methoxy-3-[3-(trifluoromethoxy)phenyl]cinnolin-4-one (PubChem CID 66738110) has the molecular formula C20H19F3N2O5S and a molecular weight of 456.44 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-8-methoxy-3-[3-(trifluoromethoxy)phenyl]cinnolin-4-one.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-8-methoxy-3-[3-(trifluoromethoxy)phenyl]cinnolin-4-one
PubChem CID66738110
Molecular FormulaC20H19F3N2O5S
Molecular Weight456.44 g/mol
Exact Mass456.10
IUPAC Name1-(2-ethylsulfonylethyl)-8-methoxy-3-[3-(trifluoromethoxy)phenyl]cinnolin-4-one
SMILESCCS(=O)(=O)CCn1nc(-c2cccc(OC(F)(F)F)c2)c(=O)c2cccc(OC)c21
InChIInChI=1S/C20H19F3N2O5S/c1-3-31(27,28)11-10-25-18-15(8-5-9-16(18)29-2)19(26)17(24-25)13-6-4-7-14(12-13)30-20(21,22)23/h4-9,12H,3,10-11H2,1-2H3
InChIKeyUSMVLMOHRRQBBA-UHFFFAOYSA-N
XLogP3.41
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)-8-methoxy-3-[3-(trifluoromethoxy)phenyl]cinnolin-4-one?
The IUPAC name of 1-(2-ethylsulfonylethyl)-8-methoxy-3-[3-(trifluoromethoxy)phenyl]cinnolin-4-one (CID 66738110) is 1-(2-ethylsulfonylethyl)-8-methoxy-3-[3-(trifluoromethoxy)phenyl]cinnolin-4-one.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-8-methoxy-3-[3-(trifluoromethoxy)phenyl]cinnolin-4-one?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-8-methoxy-3-[3-(trifluoromethoxy)phenyl]cinnolin-4-one is CCS(=O)(=O)CCn1nc(-c2cccc(OC(F)(F)F)c2)c(=O)c2cccc(OC)c21.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-8-methoxy-3-[3-(trifluoromethoxy)phenyl]cinnolin-4-one?
The InChIKey is USMVLMOHRRQBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O5S/c1-3-31(27,28)11-10-25-18-15(8-5-9-16(18)29-2)19(26)17(24-25)13-6-4-7-14(12-13)30-20(21,22)23/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of 1-(2-ethylsulfonylethyl)-8-methoxy-3-[3-(trifluoromethoxy)phenyl]cinnolin-4-one?
1-(2-ethylsulfonylethyl)-8-methoxy-3-[3-(trifluoromethoxy)phenyl]cinnolin-4-one has a molecular weight of 456.44 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-8-methoxy-3-[3-(trifluoromethoxy)phenyl]cinnolin-4-one is sourced from PubChem (CID 66738110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).