2-[3-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline

C22H15F3N2O3S — CID 46202132

IUPAC2-[3-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline
SMILESCS(=O)(=O)c1cccc(Oc2cccc(-c3cnc4c(C(F)(F)F)cccc4n3)c2)c1
InChIInChI=1S/C22H15F3N2O3S/c1-31(28,29)17-8-3-7-16(12-17)30-15-6-2-5-14(11-15)20-13-26-21-18(22(23,24)25)9-4-10-19(21)27-20/h2-13H,1H3
InChIKeyLENURIKRNABKEB-UHFFFAOYSA-N
MW444.43 g/mol
LogP5.51
Rot. Bonds4

About 2-[3-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline

2-[3-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline (PubChem CID 46202132) has the molecular formula C22H15F3N2O3S and a molecular weight of 444.43 g/mol. Its IUPAC name is 2-[3-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline.

Molecular Properties

Compound Name2-[3-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline
PubChem CID46202132
Molecular FormulaC22H15F3N2O3S
Molecular Weight444.43 g/mol
Exact Mass444.08
IUPAC Name2-[3-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline
SMILESCS(=O)(=O)c1cccc(Oc2cccc(-c3cnc4c(C(F)(F)F)cccc4n3)c2)c1
InChIInChI=1S/C22H15F3N2O3S/c1-31(28,29)17-8-3-7-16(12-17)30-15-6-2-5-14(11-15)20-13-26-21-18(22(23,24)25)9-4-10-19(21)27-20/h2-13H,1H3
InChIKeyLENURIKRNABKEB-UHFFFAOYSA-N
XLogP5.51
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline?
The IUPAC name of 2-[3-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline (CID 46202132) is 2-[3-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline.
What is the SMILES notation for 2-[3-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline?
The canonical SMILES for 2-[3-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline is CS(=O)(=O)c1cccc(Oc2cccc(-c3cnc4c(C(F)(F)F)cccc4n3)c2)c1.
What is the InChIKey of 2-[3-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline?
The InChIKey is LENURIKRNABKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3S/c1-31(28,29)17-8-3-7-16(12-17)30-15-6-2-5-14(11-15)20-13-26-21-18(22(23,24)25)9-4-10-19(21)27-20/h2-13H,1H3.
What are the key properties of 2-[3-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline?
2-[3-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline has a molecular weight of 444.43 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline is sourced from PubChem (CID 46202132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).