2-[4-[4-chloro-3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylacetonitrile

C24H15ClF3N3O3S — CID 46202795

IUPAC2-[4-[4-chloro-3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylacetonitrile
SMILESCc1nc2c(C(F)(F)F)cccc2nc1-c1cc(Oc2ccc(S(=O)(=O)CC#N)cc2)ccc1Cl
InChIInChI=1S/C24H15ClF3N3O3S/c1-14-22(31-21-4-2-3-19(23(21)30-14)24(26,27)28)18-13-16(7-10-20(18)25)34-15-5-8-17(9-6-15)35(32,33)12-11-29/h2-10,13H,12H2,1H3
InChIKeyXMILGMZYYVFYHJ-UHFFFAOYSA-N
MW517.92 g/mol
LogP6.37
Rot. Bonds5

About 2-[4-[4-chloro-3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylacetonitrile

2-[4-[4-chloro-3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylacetonitrile (PubChem CID 46202795) has the molecular formula C24H15ClF3N3O3S and a molecular weight of 517.92 g/mol. Its IUPAC name is 2-[4-[4-chloro-3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylacetonitrile.

Molecular Properties

Compound Name2-[4-[4-chloro-3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylacetonitrile
PubChem CID46202795
Molecular FormulaC24H15ClF3N3O3S
Molecular Weight517.92 g/mol
Exact Mass517.05
IUPAC Name2-[4-[4-chloro-3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylacetonitrile
SMILESCc1nc2c(C(F)(F)F)cccc2nc1-c1cc(Oc2ccc(S(=O)(=O)CC#N)cc2)ccc1Cl
InChIInChI=1S/C24H15ClF3N3O3S/c1-14-22(31-21-4-2-3-19(23(21)30-14)24(26,27)28)18-13-16(7-10-20(18)25)34-15-5-8-17(9-6-15)35(32,33)12-11-29/h2-10,13H,12H2,1H3
InChIKeyXMILGMZYYVFYHJ-UHFFFAOYSA-N
XLogP6.37
TPSA92.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.92
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-chloro-3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylacetonitrile with MolForge

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Related Compounds

2-[2-Fluoro-4-(3-methylsulfonylphenoxy)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline
CID 46201785
2-[4-(3-Methylsulfonylphenoxy)phenyl]-3-(trifluoromethyl)quinoxaline
CID 46202129
3-[2-Fluoro-4-(3-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline
CID 46202130
2-[3-(3-Methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline
CID 46202132
2-{3-[3-(Isobutylsulfonyl)phenoxy]phenyl}-8-(trifluoromethyl)quinoxaline
CID 46202133
2-{3-[3-(Ethylsulfonyl)phenoxy]phenyl}-8-(trifluoromethyl)quinoxaline
CID 46202459
3-{4-[3-(Ethylsulfonyl)phenoxy]phenyl}-2-methyl-5-(trifluoromethyl)quinoxaline
CID 46202461
3-Methyl-2-[4-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline
CID 46202462
2-{2-Chloro-5-[3-(methylsulfonyl)phenoxy]phenyl}-3-methyl-5-(trifluoromethyl)-quinoxaline
CID 46202464
3-[2-Chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline
CID 46202791
3-Methyl-2-{4-[3-(methylsulfonyl)phenoxy]biphenyl-2-yl}-5-(trifluoromethyl)quinoxaline
CID 46202792
3-[2-Chloro-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline
CID 46203123

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylacetonitrile?
The IUPAC name of 2-[4-[4-chloro-3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylacetonitrile (CID 46202795) is 2-[4-[4-chloro-3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylacetonitrile.
What is the SMILES notation for 2-[4-[4-chloro-3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylacetonitrile?
The canonical SMILES for 2-[4-[4-chloro-3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylacetonitrile is Cc1nc2c(C(F)(F)F)cccc2nc1-c1cc(Oc2ccc(S(=O)(=O)CC#N)cc2)ccc1Cl.
What is the InChIKey of 2-[4-[4-chloro-3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylacetonitrile?
The InChIKey is XMILGMZYYVFYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3N3O3S/c1-14-22(31-21-4-2-3-19(23(21)30-14)24(26,27)28)18-13-16(7-10-20(18)25)34-15-5-8-17(9-6-15)35(32,33)12-11-29/h2-10,13H,12H2,1H3.
What are the key properties of 2-[4-[4-chloro-3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylacetonitrile?
2-[4-[4-chloro-3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylacetonitrile has a molecular weight of 517.92 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylacetonitrile is sourced from PubChem (CID 46202795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).