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

C23H17F3N2O3S — CID 46202462

IUPAC3-methyl-2-[4-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline
SMILESCc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(Oc2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C23H17F3N2O3S/c1-14-21(28-20-8-4-7-19(22(20)27-14)23(24,25)26)15-9-11-16(12-10-15)31-17-5-3-6-18(13-17)32(2,29)30/h3-13H,1-2H3
InChIKeyFAIAESQYPVZJBW-UHFFFAOYSA-N
MW458.46 g/mol
LogP5.82
Rot. Bonds4

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

3-methyl-2-[4-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline (PubChem CID 46202462) has the molecular formula C23H17F3N2O3S and a molecular weight of 458.46 g/mol. Its IUPAC name is 3-methyl-2-[4-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline.

Molecular Properties

Compound Name3-methyl-2-[4-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline
PubChem CID46202462
Molecular FormulaC23H17F3N2O3S
Molecular Weight458.46 g/mol
Exact Mass458.09
IUPAC Name3-methyl-2-[4-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline
SMILESCc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(Oc2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C23H17F3N2O3S/c1-14-21(28-20-8-4-7-19(22(20)27-14)23(24,25)26)15-9-11-16(12-10-15)31-17-5-3-6-18(13-17)32(2,29)30/h3-13H,1-2H3
InChIKeyFAIAESQYPVZJBW-UHFFFAOYSA-N
XLogP5.82
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline?
The IUPAC name of 3-methyl-2-[4-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline (CID 46202462) is 3-methyl-2-[4-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline.
What is the SMILES notation for 3-methyl-2-[4-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline?
The canonical SMILES for 3-methyl-2-[4-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline is Cc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(Oc2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of 3-methyl-2-[4-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline?
The InChIKey is FAIAESQYPVZJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3S/c1-14-21(28-20-8-4-7-19(22(20)27-14)23(24,25)26)15-9-11-16(12-10-15)31-17-5-3-6-18(13-17)32(2,29)30/h3-13H,1-2H3.
What are the key properties of 3-methyl-2-[4-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline?
3-methyl-2-[4-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline has a molecular weight of 458.46 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(3-methylsulfonylphenoxy)phenyl]-5-(trifluoromethyl)quinoxaline is sourced from PubChem (CID 46202462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).