3-ethyl-2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline

C24H19F3N2O2S — CID 46186945

IUPAC3-ethyl-2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline
SMILESCCc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C24H19F3N2O2S/c1-3-20-22(29-21-9-5-8-19(23(21)28-20)24(25,26)27)16-12-10-15(11-13-16)17-6-4-7-18(14-17)32(2,30)31/h4-14H,3H2,1-2H3
InChIKeyFHEOPZZFNWUQEY-UHFFFAOYSA-N
MW456.49 g/mol
LogP5.95
Rot. Bonds4

About 3-ethyl-2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline

3-ethyl-2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline (PubChem CID 46186945) has the molecular formula C24H19F3N2O2S and a molecular weight of 456.49 g/mol. Its IUPAC name is 3-ethyl-2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline.

Molecular Properties

Compound Name3-ethyl-2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline
PubChem CID46186945
Molecular FormulaC24H19F3N2O2S
Molecular Weight456.49 g/mol
Exact Mass456.11
IUPAC Name3-ethyl-2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline
SMILESCCc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C24H19F3N2O2S/c1-3-20-22(29-21-9-5-8-19(23(21)28-20)24(25,26)27)16-12-10-15(11-13-16)17-6-4-7-18(14-17)32(2,30)31/h4-14H,3H2,1-2H3
InChIKeyFHEOPZZFNWUQEY-UHFFFAOYSA-N
XLogP5.95
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.49
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline?
The IUPAC name of 3-ethyl-2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline (CID 46186945) is 3-ethyl-2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline.
What is the SMILES notation for 3-ethyl-2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline?
The canonical SMILES for 3-ethyl-2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline is CCc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of 3-ethyl-2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline?
The InChIKey is FHEOPZZFNWUQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O2S/c1-3-20-22(29-21-9-5-8-19(23(21)28-20)24(25,26)27)16-12-10-15(11-13-16)17-6-4-7-18(14-17)32(2,30)31/h4-14H,3H2,1-2H3.
What are the key properties of 3-ethyl-2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline?
3-ethyl-2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline has a molecular weight of 456.49 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline is sourced from PubChem (CID 46186945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).