2-[3-oxo-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide

C24H21F3N4O4S — CID 22064900

IUPAC2-[3-oxo-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
SMILESO=C(CC1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccccc1C(F)(F)F)NCCc1ccncc1
InChIInChI=1S/C24H21F3N4O4S/c25-24(26,27)17-5-1-4-8-21(17)36(34,35)31-19-7-3-2-6-18(19)30-23(33)20(31)15-22(32)29-14-11-16-9-12-28-13-10-16/h1-10,12-13,20H,11,14-15H2,(H,29,32)(H,30,33)
InChIKeyXLJHTZNBUKTOGU-UHFFFAOYSA-N
MW518.52 g/mol
LogP3.37
Rot. Bonds7

About 2-[3-oxo-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide

2-[3-oxo-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide (PubChem CID 22064900) has the molecular formula C24H21F3N4O4S and a molecular weight of 518.52 g/mol. Its IUPAC name is 2-[3-oxo-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[3-oxo-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
PubChem CID22064900
Molecular FormulaC24H21F3N4O4S
Molecular Weight518.52 g/mol
Exact Mass518.12
IUPAC Name2-[3-oxo-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
SMILESO=C(CC1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccccc1C(F)(F)F)NCCc1ccncc1
InChIInChI=1S/C24H21F3N4O4S/c25-24(26,27)17-5-1-4-8-21(17)36(34,35)31-19-7-3-2-6-18(19)30-23(33)20(31)15-22(32)29-14-11-16-9-12-28-13-10-16/h1-10,12-13,20H,11,14-15H2,(H,29,32)(H,30,33)
InChIKeyXLJHTZNBUKTOGU-UHFFFAOYSA-N
XLogP3.37
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide?
The IUPAC name of 2-[3-oxo-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide (CID 22064900) is 2-[3-oxo-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[3-oxo-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide?
The canonical SMILES for 2-[3-oxo-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide is O=C(CC1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccccc1C(F)(F)F)NCCc1ccncc1.
What is the InChIKey of 2-[3-oxo-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide?
The InChIKey is XLJHTZNBUKTOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O4S/c25-24(26,27)17-5-1-4-8-21(17)36(34,35)31-19-7-3-2-6-18(19)30-23(33)20(31)15-22(32)29-14-11-16-9-12-28-13-10-16/h1-10,12-13,20H,11,14-15H2,(H,29,32)(H,30,33).
What are the key properties of 2-[3-oxo-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide?
2-[3-oxo-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide has a molecular weight of 518.52 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide is sourced from PubChem (CID 22064900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).