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

C22H15F3N2O2S — CID 46202906

IUPAC2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cnc4c(C(F)(F)F)cccc4n3)cc2)c1
InChIInChI=1S/C22H15F3N2O2S/c1-30(28,29)17-5-2-4-16(12-17)14-8-10-15(11-9-14)20-13-26-21-18(22(23,24)25)6-3-7-19(21)27-20/h2-13H,1H3
InChIKeyPDBVPBOUXBRASN-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.39
Rot. Bonds3

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

2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline (PubChem CID 46202906) has the molecular formula C22H15F3N2O2S and a molecular weight of 428.44 g/mol. Its IUPAC name is 2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline.

Molecular Properties

Compound Name2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline
PubChem CID46202906
Molecular FormulaC22H15F3N2O2S
Molecular Weight428.44 g/mol
Exact Mass428.08
IUPAC Name2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cnc4c(C(F)(F)F)cccc4n3)cc2)c1
InChIInChI=1S/C22H15F3N2O2S/c1-30(28,29)17-5-2-4-16(12-17)14-8-10-15(11-9-14)20-13-26-21-18(22(23,24)25)6-3-7-19(21)27-20/h2-13H,1H3
InChIKeyPDBVPBOUXBRASN-UHFFFAOYSA-N
XLogP5.39
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline?
The IUPAC name of 2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline (CID 46202906) is 2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline.
What is the SMILES notation for 2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline?
The canonical SMILES for 2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline is CS(=O)(=O)c1cccc(-c2ccc(-c3cnc4c(C(F)(F)F)cccc4n3)cc2)c1.
What is the InChIKey of 2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline?
The InChIKey is PDBVPBOUXBRASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O2S/c1-30(28,29)17-5-2-4-16(12-17)14-8-10-15(11-9-14)20-13-26-21-18(22(23,24)25)6-3-7-19(21)27-20/h2-13H,1H3.
What are the key properties of 2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline?
2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline has a molecular weight of 428.44 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline is sourced from PubChem (CID 46202906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).