[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

C22H24N2O6S — CID 24979984

IUPAC[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1
InChIInChI=1S/C22H24N2O6S/c1-15-8-10-16(11-9-15)31(28,29)13-12-20(26)30-14-19(25)24-18-7-5-4-6-17(18)23-21(27)22(24,2)3/h4-11H,12-14H2,1-3H3,(H,23,27)
InChIKeyDTIOIBCRXDBYQC-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.47
Rot. Bonds6

About [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 24979984) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID24979984
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1
InChIInChI=1S/C22H24N2O6S/c1-15-8-10-16(11-9-15)31(28,29)13-12-20(26)30-14-19(25)24-18-7-5-4-6-17(18)23-21(27)22(24,2)3/h4-11H,12-14H2,1-3H3,(H,23,27)
InChIKeyDTIOIBCRXDBYQC-UHFFFAOYSA-N
XLogP2.47
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 24979984) is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1.
What is the InChIKey of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is DTIOIBCRXDBYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-15-8-10-16(11-9-15)31(28,29)13-12-20(26)30-14-19(25)24-18-7-5-4-6-17(18)23-21(27)22(24,2)3/h4-11H,12-14H2,1-3H3,(H,23,27).
What are the key properties of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 444.51 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 24979984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).