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

C21H22N2O6S — CID 45353885

IUPAC[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OC(C)C(=O)N2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C21H22N2O6S/c1-14-7-9-16(10-8-14)30(27,28)12-11-20(25)29-15(2)21(26)23-13-19(24)22-17-5-3-4-6-18(17)23/h3-10,15H,11-13H2,1-2H3,(H,22,24)
InChIKeyAZAIAAIJDOJWHT-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.08
Rot. Bonds6

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

[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 45353885) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID45353885
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OC(C)C(=O)N2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C21H22N2O6S/c1-14-7-9-16(10-8-14)30(27,28)12-11-20(25)29-15(2)21(26)23-13-19(24)22-17-5-3-4-6-18(17)23/h3-10,15H,11-13H2,1-2H3,(H,22,24)
InChIKeyAZAIAAIJDOJWHT-UHFFFAOYSA-N
XLogP2.08
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate with MolForge

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Related Compounds

[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 45354540
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958193
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958195
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-phenylsulfanylacetate
CID 8947617
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8736189
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-methoxyphenyl)acetate
CID 8885998
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate
CID 8979423
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 8945955
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958658
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 27935138
4-[4-(4-methoxyphenyl)sulfonylbutanoyl]-1,3-dihydroquinoxalin-2-one
CID 42477601
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135877922

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate (CID 45353885) is [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OC(C)C(=O)N2CC(=O)Nc3ccccc32)cc1.
What is the InChIKey of [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is AZAIAAIJDOJWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-14-7-9-16(10-8-14)30(27,28)12-11-20(25)29-15(2)21(26)23-13-19(24)22-17-5-3-4-6-18(17)23/h3-10,15H,11-13H2,1-2H3,(H,22,24).
What are the key properties of [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 430.48 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 45353885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).