[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate

C21H21N3O6S — CID 2536522

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
SMILESCc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C21H21N3O6S/c1-15-6-8-16(9-7-15)10-11-31(28,29)22-12-21(27)30-14-20(26)24-13-19(25)23-17-4-2-3-5-18(17)24/h2-11,22H,12-14H2,1H3,(H,23,25)/b11-10+
InChIKeySUTXXWRHIHHUOQ-ZHACJKMWSA-N
MW443.48 g/mol
LogP1.41
Rot. Bonds7

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate (PubChem CID 2536522) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
PubChem CID2536522
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
SMILESCc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C21H21N3O6S/c1-15-6-8-16(9-7-15)10-11-31(28,29)22-12-21(27)30-14-20(26)24-13-19(25)23-17-4-2-3-5-18(17)24/h2-11,22H,12-14H2,1H3,(H,23,25)/b11-10+
InChIKeySUTXXWRHIHHUOQ-ZHACJKMWSA-N
XLogP1.41
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate with MolForge

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Related Compounds

[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(2-methylphenyl)sulfanylacetate
CID 2434543
[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-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 2549829
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
CID 4857752
[(2,6-Difluorophenyl)carbamoyl]methyl 2-[2-(4-methylphenyl)ethenesulfonamido]acetate
CID 24686218
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4843590
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(benzenesulfonamido)acetate
CID 2416704
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 2571373
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 3000180
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 5028082

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate (CID 2536522) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate is Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The InChIKey is SUTXXWRHIHHUOQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-15-6-8-16(9-7-15)10-11-31(28,29)22-12-21(27)30-14-20(26)24-13-19(25)23-17-4-2-3-5-18(17)24/h2-11,22H,12-14H2,1H3,(H,23,25)/b11-10+.
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate has a molecular weight of 443.48 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 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] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate is sourced from PubChem (CID 2536522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).