3-(4-methoxyphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine

C22H16F3N3O3S — CID 56663396

IUPAC3-(4-methoxyphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine
SMILESCOc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H16F3N3O3S/c1-31-16-10-12-17(13-11-16)32(29,30)21-20(27-18-4-2-3-5-19(18)28-21)26-15-8-6-14(7-9-15)22(23,24)25/h2-13H,1H3,(H,26,27)
InChIKeyXMYXQFXHOPYMEA-UHFFFAOYSA-N
MW459.45 g/mol
LogP5.23
Rot. Bonds5

About 3-(4-methoxyphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine

3-(4-methoxyphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine (PubChem CID 56663396) has the molecular formula C22H16F3N3O3S and a molecular weight of 459.45 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine
PubChem CID56663396
Molecular FormulaC22H16F3N3O3S
Molecular Weight459.45 g/mol
Exact Mass459.09
IUPAC Name3-(4-methoxyphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine
SMILESCOc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H16F3N3O3S/c1-31-16-10-12-17(13-11-16)32(29,30)21-20(27-18-4-2-3-5-19(18)28-21)26-15-8-6-14(7-9-15)22(23,24)25/h2-13H,1H3,(H,26,27)
InChIKeyXMYXQFXHOPYMEA-UHFFFAOYSA-N
XLogP5.23
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine?
The IUPAC name of 3-(4-methoxyphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine (CID 56663396) is 3-(4-methoxyphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine?
The canonical SMILES for 3-(4-methoxyphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine is COc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine?
The InChIKey is XMYXQFXHOPYMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3S/c1-31-16-10-12-17(13-11-16)32(29,30)21-20(27-18-4-2-3-5-19(18)28-21)26-15-8-6-14(7-9-15)22(23,24)25/h2-13H,1H3,(H,26,27).
What are the key properties of 3-(4-methoxyphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine?
3-(4-methoxyphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine has a molecular weight of 459.45 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine is sourced from PubChem (CID 56663396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).