2-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoxaline

C23H17F3N2O3S — CID 46202459

IUPAC2-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoxaline
SMILESCCS(=O)(=O)c1cccc(Oc2cccc(-c3cnc4cccc(C(F)(F)F)c4n3)c2)c1
InChIInChI=1S/C23H17F3N2O3S/c1-2-32(29,30)18-9-4-8-17(13-18)31-16-7-3-6-15(12-16)21-14-27-20-11-5-10-19(22(20)28-21)23(24,25)26/h3-14H,2H2,1H3
InChIKeyOFQSZGSAHQLUNY-UHFFFAOYSA-N
MW458.46 g/mol
LogP5.90
Rot. Bonds5

About 2-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoxaline

2-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoxaline (PubChem CID 46202459) has the molecular formula C23H17F3N2O3S and a molecular weight of 458.46 g/mol. Its IUPAC name is 2-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoxaline.

Molecular Properties

Compound Name2-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoxaline
PubChem CID46202459
Molecular FormulaC23H17F3N2O3S
Molecular Weight458.46 g/mol
Exact Mass458.09
IUPAC Name2-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoxaline
SMILESCCS(=O)(=O)c1cccc(Oc2cccc(-c3cnc4cccc(C(F)(F)F)c4n3)c2)c1
InChIInChI=1S/C23H17F3N2O3S/c1-2-32(29,30)18-9-4-8-17(13-18)31-16-7-3-6-15(12-16)21-14-27-20-11-5-10-19(22(20)28-21)23(24,25)26/h3-14H,2H2,1H3
InChIKeyOFQSZGSAHQLUNY-UHFFFAOYSA-N
XLogP5.90
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-{3-[3-(Methylsulfonyl)phenoxy]phenyl}-8-(Trifluoromethyl)quinoline
CID 25100472
3-Methyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25100150
3-Benzyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25100311
8-(3-(Difluoromethoxy)phenyl)-6-((4-(methylsulfonyl)phenoxy)methyl)quinoline
CID 46933994
3-Methyl-4-(3-(2-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25099837
4-(3-(3-(Isobutylsulfonyl)phenoxy)phenyl)-3-methyl-8-(trifluoromethyl)quinoline
CID 25099838
4-(3-(3-(Isopentylsulfonyl)phenoxy)phenyl)-3-methyl-8-(trifluoromethyl)quinoline
CID 25099839
4-(3-(3-(Methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline-3-carbonitrile
CID 25099842
3-(3-(3-(3-Methyl-8-(trifluoromethyl)quinolin-4-yl)phenoxy)phenylsulfonyl)propan-1-ol
CID 25099990
4-(3-(3-(3-Methoxypropylsulfonyl)phenoxy)phenyl)-3-methyl-8-(trifluoromethyl)quinoline
CID 25099991
3-Methyl-4-(3-(4-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25100147
2-Methyl-4-(3-(3-(3-methyl-8-(trifluoromethyl)quinolin-4-yl)phenoxy)phenylsulfonyl)butan-2-ol
CID 25100148

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoxaline?
The IUPAC name of 2-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoxaline (CID 46202459) is 2-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoxaline.
What is the SMILES notation for 2-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoxaline?
The canonical SMILES for 2-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoxaline is CCS(=O)(=O)c1cccc(Oc2cccc(-c3cnc4cccc(C(F)(F)F)c4n3)c2)c1.
What is the InChIKey of 2-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoxaline?
The InChIKey is OFQSZGSAHQLUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3S/c1-2-32(29,30)18-9-4-8-17(13-18)31-16-7-3-6-15(12-16)21-14-27-20-11-5-10-19(22(20)28-21)23(24,25)26/h3-14H,2H2,1H3.
What are the key properties of 2-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoxaline?
2-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoxaline has a molecular weight of 458.46 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoxaline is sourced from PubChem (CID 46202459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).