3-[2-chloro-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline

C23H16ClF3N2O3S — CID 46203123

IUPAC3-[2-chloro-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline
SMILESCc1nc2cccc(C(F)(F)F)c2nc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)ccc1Cl
InChIInChI=1S/C23H16ClF3N2O3S/c1-13-21(29-22-18(23(25,26)27)4-3-5-20(22)28-13)17-12-15(8-11-19(17)24)32-14-6-9-16(10-7-14)33(2,30)31/h3-12H,1-2H3
InChIKeyGTXXJPNAXYIGTN-UHFFFAOYSA-N
MW492.91 g/mol
LogP6.47
Rot. Bonds4

About 3-[2-chloro-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline

3-[2-chloro-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline (PubChem CID 46203123) has the molecular formula C23H16ClF3N2O3S and a molecular weight of 492.91 g/mol. Its IUPAC name is 3-[2-chloro-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline.

Molecular Properties

Compound Name3-[2-chloro-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline
PubChem CID46203123
Molecular FormulaC23H16ClF3N2O3S
Molecular Weight492.91 g/mol
Exact Mass492.05
IUPAC Name3-[2-chloro-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline
SMILESCc1nc2cccc(C(F)(F)F)c2nc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)ccc1Cl
InChIInChI=1S/C23H16ClF3N2O3S/c1-13-21(29-22-18(23(25,26)27)4-3-5-20(22)28-13)17-12-15(8-11-19(17)24)32-14-6-9-16(10-7-14)33(2,30)31/h3-12H,1-2H3
InChIKeyGTXXJPNAXYIGTN-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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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline?
The IUPAC name of 3-[2-chloro-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline (CID 46203123) is 3-[2-chloro-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline.
What is the SMILES notation for 3-[2-chloro-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline?
The canonical SMILES for 3-[2-chloro-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline is Cc1nc2cccc(C(F)(F)F)c2nc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)ccc1Cl.
What is the InChIKey of 3-[2-chloro-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline?
The InChIKey is GTXXJPNAXYIGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O3S/c1-13-21(29-22-18(23(25,26)27)4-3-5-20(22)28-13)17-12-15(8-11-19(17)24)32-14-6-9-16(10-7-14)33(2,30)31/h3-12H,1-2H3.
What are the key properties of 3-[2-chloro-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline?
3-[2-chloro-5-(4-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-(4-methylsulfonylphenoxy)phenyl]-2-methyl-5-(trifluoromethyl)quinoxaline is sourced from PubChem (CID 46203123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).