3-[4-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline

C24H19F3N2O3S — CID 46202461

IUPAC3-[4-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline
SMILESCCS(=O)(=O)c1cccc(Oc2ccc(-c3nc4c(C(F)(F)F)cccc4nc3C)cc2)c1
InChIInChI=1S/C24H19F3N2O3S/c1-3-33(30,31)19-7-4-6-18(14-19)32-17-12-10-16(11-13-17)22-15(2)28-21-9-5-8-20(23(21)29-22)24(25,26)27/h4-14H,3H2,1-2H3
InChIKeyTVYYWWRTFBFYEN-UHFFFAOYSA-N
MW472.49 g/mol
LogP6.21
Rot. Bonds5

About 3-[4-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline

3-[4-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline (PubChem CID 46202461) has the molecular formula C24H19F3N2O3S and a molecular weight of 472.49 g/mol. Its IUPAC name is 3-[4-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline.

Molecular Properties

Compound Name3-[4-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline
PubChem CID46202461
Molecular FormulaC24H19F3N2O3S
Molecular Weight472.49 g/mol
Exact Mass472.11
IUPAC Name3-[4-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline
SMILESCCS(=O)(=O)c1cccc(Oc2ccc(-c3nc4c(C(F)(F)F)cccc4nc3C)cc2)c1
InChIInChI=1S/C24H19F3N2O3S/c1-3-33(30,31)19-7-4-6-18(14-19)32-17-12-10-16(11-13-17)22-15(2)28-21-9-5-8-20(23(21)29-22)24(25,26)27/h4-14H,3H2,1-2H3
InChIKeyTVYYWWRTFBFYEN-UHFFFAOYSA-N
XLogP6.21
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline?
The IUPAC name of 3-[4-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline (CID 46202461) is 3-[4-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline.
What is the SMILES notation for 3-[4-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline?
The canonical SMILES for 3-[4-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline is CCS(=O)(=O)c1cccc(Oc2ccc(-c3nc4c(C(F)(F)F)cccc4nc3C)cc2)c1.
What is the InChIKey of 3-[4-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline?
The InChIKey is TVYYWWRTFBFYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3S/c1-3-33(30,31)19-7-4-6-18(14-19)32-17-12-10-16(11-13-17)22-15(2)28-21-9-5-8-20(23(21)29-22)24(25,26)27/h4-14H,3H2,1-2H3.
What are the key properties of 3-[4-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline?
3-[4-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline has a molecular weight of 472.49 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline is sourced from PubChem (CID 46202461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).