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

C26H24ClN3O6S — CID 2475985

IUPAC[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C26H24ClN3O6S/c1-26(2)25(33)29-20-10-6-7-11-21(20)30(26)23(31)16-36-24(32)18-12-13-19(27)22(14-18)37(34,35)28-15-17-8-4-3-5-9-17/h3-14,28H,15-16H2,1-2H3,(H,29,33)
InChIKeyPPGOCQAJINCTNL-UHFFFAOYSA-N
MW542.01 g/mol
LogP3.74
Rot. Bonds7

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

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate (PubChem CID 2475985) has the molecular formula C26H24ClN3O6S and a molecular weight of 542.01 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
PubChem CID2475985
Molecular FormulaC26H24ClN3O6S
Molecular Weight542.01 g/mol
Exact Mass541.11
IUPAC Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C26H24ClN3O6S/c1-26(2)25(33)29-20-10-6-7-11-21(20)30(26)23(31)16-36-24(32)18-12-13-19(27)22(14-18)37(34,35)28-15-17-8-4-3-5-9-17/h3-14,28H,15-16H2,1-2H3,(H,29,33)
InChIKeyPPGOCQAJINCTNL-UHFFFAOYSA-N
XLogP3.74
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.01
LogP ≤ 53.74
H-Bond Donors ≤ 52
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-(benzylsulfamoyl)-4-chlorobenzoate?
The IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate (CID 2475985) is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate.
What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The canonical SMILES for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate is CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The InChIKey is PPGOCQAJINCTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O6S/c1-26(2)25(33)29-20-10-6-7-11-21(20)30(26)23(31)16-36-24(32)18-12-13-19(27)22(14-18)37(34,35)28-15-17-8-4-3-5-9-17/h3-14,28H,15-16H2,1-2H3,(H,29,33).
What are the key properties of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate has a molecular weight of 542.01 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 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-(benzylsulfamoyl)-4-chlorobenzoate is sourced from PubChem (CID 2475985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).