3-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline

C23H16ClF3N2O3S — CID 46202791

IUPAC3-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline
SMILESCc1nc2cccc(C(F)(F)F)c2nc1-c1cc(Oc2cccc(S(C)(=O)=O)c2)ccc1Cl
InChIInChI=1S/C23H16ClF3N2O3S/c1-13-21(29-22-18(23(25,26)27)7-4-8-20(22)28-13)17-12-15(9-10-19(17)24)32-14-5-3-6-16(11-14)33(2,30)31/h3-12H,1-2H3
InChIKeyNCUXBBUSBJMILX-UHFFFAOYSA-N
MW492.91 g/mol
LogP6.47
Rot. Bonds4

About 3-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline

3-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline (PubChem CID 46202791) has the molecular formula C23H16ClF3N2O3S and a molecular weight of 492.91 g/mol. Its IUPAC name is 3-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline.

Molecular Properties

Compound Name3-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline
PubChem CID46202791
Molecular FormulaC23H16ClF3N2O3S
Molecular Weight492.91 g/mol
Exact Mass492.05
IUPAC Name3-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline
SMILESCc1nc2cccc(C(F)(F)F)c2nc1-c1cc(Oc2cccc(S(C)(=O)=O)c2)ccc1Cl
InChIInChI=1S/C23H16ClF3N2O3S/c1-13-21(29-22-18(23(25,26)27)7-4-8-20(22)28-13)17-12-15(9-10-19(17)24)32-14-5-3-6-16(11-14)33(2,30)31/h3-12H,1-2H3
InChIKeyNCUXBBUSBJMILX-UHFFFAOYSA-N
XLogP6.47
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.91
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-Methyl-2-{4-[3-(methylsulfonyl)phenoxy]biphenyl-2-yl}-5-(trifluoromethyl)quinoxaline
CID 46202792
2-[4-[4-Chloro-3-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylacetonitrile
CID 46202795
3-[2-Chloro-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline
CID 46203123

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline?
The IUPAC name of 3-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline (CID 46202791) is 3-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline.
What is the SMILES notation for 3-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline?
The canonical SMILES for 3-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline is Cc1nc2cccc(C(F)(F)F)c2nc1-c1cc(Oc2cccc(S(C)(=O)=O)c2)ccc1Cl.
What is the InChIKey of 3-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline?
The InChIKey is NCUXBBUSBJMILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O3S/c1-13-21(29-22-18(23(25,26)27)7-4-8-20(22)28-13)17-12-15(9-10-19(17)24)32-14-5-3-6-16(11-14)33(2,30)31/h3-12H,1-2H3.
What are the key properties of 3-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline?
3-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline has a molecular weight of 492.91 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline is sourced from PubChem (CID 46202791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).