2-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoxaline

C25H21F3N2O3S — CID 46202133

IUPAC2-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoxaline
SMILESCC(C)CS(=O)(=O)c1cccc(Oc2cccc(-c3cnc4cccc(C(F)(F)F)c4n3)c2)c1
InChIInChI=1S/C25H21F3N2O3S/c1-16(2)15-34(31,32)20-9-4-8-19(13-20)33-18-7-3-6-17(12-18)23-14-29-22-11-5-10-21(24(22)30-23)25(26,27)28/h3-14,16H,15H2,1-2H3
InChIKeyLIFHECODSOHHIP-UHFFFAOYSA-N
MW486.52 g/mol
LogP6.54
Rot. Bonds6

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

2-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoxaline (PubChem CID 46202133) has the molecular formula C25H21F3N2O3S and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoxaline.

Molecular Properties

Compound Name2-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoxaline
PubChem CID46202133
Molecular FormulaC25H21F3N2O3S
Molecular Weight486.52 g/mol
Exact Mass486.12
IUPAC Name2-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoxaline
SMILESCC(C)CS(=O)(=O)c1cccc(Oc2cccc(-c3cnc4cccc(C(F)(F)F)c4n3)c2)c1
InChIInChI=1S/C25H21F3N2O3S/c1-16(2)15-34(31,32)20-9-4-8-19(13-20)33-18-7-3-6-17(12-18)23-14-29-22-11-5-10-21(24(22)30-23)25(26,27)28/h3-14,16H,15H2,1-2H3
InChIKeyLIFHECODSOHHIP-UHFFFAOYSA-N
XLogP6.54
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 56.54
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-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoxaline?
The IUPAC name of 2-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoxaline (CID 46202133) is 2-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoxaline.
What is the SMILES notation for 2-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoxaline?
The canonical SMILES for 2-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoxaline is CC(C)CS(=O)(=O)c1cccc(Oc2cccc(-c3cnc4cccc(C(F)(F)F)c4n3)c2)c1.
What is the InChIKey of 2-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoxaline?
The InChIKey is LIFHECODSOHHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3S/c1-16(2)15-34(31,32)20-9-4-8-19(13-20)33-18-7-3-6-17(12-18)23-14-29-22-11-5-10-21(24(22)30-23)25(26,27)28/h3-14,16H,15H2,1-2H3.
What are the key properties of 2-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoxaline?
2-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoxaline has a molecular weight of 486.52 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-methylpropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoxaline is sourced from PubChem (CID 46202133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).