[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate

C20H20N2O6S — CID 3000180

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C20H20N2O6S/c1-14-6-8-15(9-7-14)29(26,27)11-10-20(25)28-13-19(24)22-12-18(23)21-16-4-2-3-5-17(16)22/h2-9H,10-13H2,1H3,(H,21,23)
InChIKeyQQMGSAUVJFIYPK-UHFFFAOYSA-N
MW416.46 g/mol
LogP1.69
Rot. Bonds6

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 3000180) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID3000180
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C20H20N2O6S/c1-14-6-8-15(9-7-14)29(26,27)11-10-20(25)28-13-19(24)22-12-18(23)21-16-4-2-3-5-17(16)22/h2-9H,10-13H2,1H3,(H,21,23)
InChIKeyQQMGSAUVJFIYPK-UHFFFAOYSA-N
XLogP1.69
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(2-methylphenyl)sulfanylacetate
CID 2434543
N-[4-(2-methoxyethyl)-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide
CID 142296539
2-[(4-methylphenyl)sulfanyl]-N-[2-(4-morpholinyl)phenyl]acetamide
CID 847697
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2079114
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate
CID 2417884
2-Oxo-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)ethyl 2-(2-phenylethenesulfonamido)acetate
CID 2472656
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2604388
2-[(4-methylphenyl)thio]-N-[4-(4-morpholinylsulfonyl)phenyl]propanamide
CID 2948127
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352664
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495895
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16496008
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24687965

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 3000180) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is QQMGSAUVJFIYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-14-6-8-15(9-7-14)29(26,27)11-10-20(25)28-13-19(24)22-12-18(23)21-16-4-2-3-5-17(16)22/h2-9H,10-13H2,1H3,(H,21,23).
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 416.46 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 3000180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).