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

C24H19F3N2O2S — CID 46202903

IUPAC2-[4-(3-ethylsulfonylphenyl)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline
SMILESCCS(=O)(=O)c1cccc(-c2ccc(-c3nc4cccc(C(F)(F)F)c4nc3C)cc2)c1
InChIInChI=1S/C24H19F3N2O2S/c1-3-32(30,31)19-7-4-6-18(14-19)16-10-12-17(13-11-16)22-15(2)28-23-20(24(25,26)27)8-5-9-21(23)29-22/h4-14H,3H2,1-2H3
InChIKeyKMWNYUWZKHLPQL-UHFFFAOYSA-N
MW456.49 g/mol
LogP6.08
Rot. Bonds4

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

2-[4-(3-ethylsulfonylphenyl)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline (PubChem CID 46202903) has the molecular formula C24H19F3N2O2S and a molecular weight of 456.49 g/mol. Its IUPAC name is 2-[4-(3-ethylsulfonylphenyl)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline.

Molecular Properties

Compound Name2-[4-(3-ethylsulfonylphenyl)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline
PubChem CID46202903
Molecular FormulaC24H19F3N2O2S
Molecular Weight456.49 g/mol
Exact Mass456.11
IUPAC Name2-[4-(3-ethylsulfonylphenyl)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline
SMILESCCS(=O)(=O)c1cccc(-c2ccc(-c3nc4cccc(C(F)(F)F)c4nc3C)cc2)c1
InChIInChI=1S/C24H19F3N2O2S/c1-3-32(30,31)19-7-4-6-18(14-19)16-10-12-17(13-11-16)22-15(2)28-23-20(24(25,26)27)8-5-9-21(23)29-22/h4-14H,3H2,1-2H3
InChIKeyKMWNYUWZKHLPQL-UHFFFAOYSA-N
XLogP6.08
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 ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethylsulfonylphenyl)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline?
The IUPAC name of 2-[4-(3-ethylsulfonylphenyl)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline (CID 46202903) is 2-[4-(3-ethylsulfonylphenyl)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline.
What is the SMILES notation for 2-[4-(3-ethylsulfonylphenyl)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline?
The canonical SMILES for 2-[4-(3-ethylsulfonylphenyl)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline is CCS(=O)(=O)c1cccc(-c2ccc(-c3nc4cccc(C(F)(F)F)c4nc3C)cc2)c1.
What is the InChIKey of 2-[4-(3-ethylsulfonylphenyl)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline?
The InChIKey is KMWNYUWZKHLPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O2S/c1-3-32(30,31)19-7-4-6-18(14-19)16-10-12-17(13-11-16)22-15(2)28-23-20(24(25,26)27)8-5-9-21(23)29-22/h4-14H,3H2,1-2H3.
What are the key properties of 2-[4-(3-ethylsulfonylphenyl)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline?
2-[4-(3-ethylsulfonylphenyl)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline has a molecular weight of 456.49 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethylsulfonylphenyl)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline is sourced from PubChem (CID 46202903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).