[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate

C21H22ClN3O6S — CID 25481914

IUPAC[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)ccc1Cl
InChIInChI=1S/C21H22ClN3O6S/c1-12(31-19(27)13-9-10-14(22)17(11-13)32(29,30)23-4)18(26)25-16-8-6-5-7-15(16)24-20(28)21(25,2)3/h5-12,23H,1-4H3,(H,24,28)/t12-/m0/s1
InChIKeyGZDVUPUEEGQMIG-LBPRGKRZSA-N
MW479.94 g/mol
LogP2.56
Rot. Bonds5

About [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate

[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate (PubChem CID 25481914) has the molecular formula C21H22ClN3O6S and a molecular weight of 479.94 g/mol. Its IUPAC name is [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
PubChem CID25481914
Molecular FormulaC21H22ClN3O6S
Molecular Weight479.94 g/mol
Exact Mass479.09
IUPAC Name[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)ccc1Cl
InChIInChI=1S/C21H22ClN3O6S/c1-12(31-19(27)13-9-10-14(22)17(11-13)32(29,30)23-4)18(26)25-16-8-6-5-7-15(16)24-20(28)21(25,2)3/h5-12,23H,1-4H3,(H,24,28)/t12-/m0/s1
InChIKeyGZDVUPUEEGQMIG-LBPRGKRZSA-N
XLogP2.56
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 27507823
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383500
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 8884869
[(2R)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823667
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735853
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (2R)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 26007171
[1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 45353345
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540553
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 8884838
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8730048
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
CID 30977169
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8956061

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate (CID 25481914) is [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)ccc1Cl.
What is the InChIKey of [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate?
The InChIKey is GZDVUPUEEGQMIG-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22ClN3O6S/c1-12(31-19(27)13-9-10-14(22)17(11-13)32(29,30)23-4)18(26)25-16-8-6-5-7-15(16)24-20(28)21(25,2)3/h5-12,23H,1-4H3,(H,24,28)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate?
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate has a molecular weight of 479.94 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 25481914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).