[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate

C22H24ClN3O6S — CID 27507823

IUPAC[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESC[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C22H24ClN3O6S/c1-13(19(27)26-18-9-7-6-8-17(18)24-21(29)22(26,2)3)32-20(28)15-12-14(10-11-16(15)23)33(30,31)25(4)5/h6-13H,1-5H3,(H,24,29)/t13-/m0/s1
InChIKeyHXLYBKBTVWXQHR-ZDUSSCGKSA-N
MW493.97 g/mol
LogP2.90
Rot. Bonds5

About [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate

[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate (PubChem CID 27507823) has the molecular formula C22H24ClN3O6S and a molecular weight of 493.97 g/mol. Its IUPAC name is [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
PubChem CID27507823
Molecular FormulaC22H24ClN3O6S
Molecular Weight493.97 g/mol
Exact Mass493.11
IUPAC Name[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESC[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C22H24ClN3O6S/c1-13(19(27)26-18-9-7-6-8-17(18)24-21(29)22(26,2)3)32-20(28)15-12-14(10-11-16(15)23)33(30,31)25(4)5/h6-13H,1-5H3,(H,24,29)/t13-/m0/s1
InChIKeyHXLYBKBTVWXQHR-ZDUSSCGKSA-N
XLogP2.90
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 52.90
H-Bond Donors ≤ 51
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] 4-chloro-3-(methylsulfamoyl)benzoate
CID 25481914
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735853
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540553
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383500
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523838
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878742
1-cyanoethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 46792457
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8730048
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2635372
4-[[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]amino]-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 24616665
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8560509
[(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] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate (CID 27507823) is [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate is C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)N1c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The InChIKey is HXLYBKBTVWXQHR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24ClN3O6S/c1-13(19(27)26-18-9-7-6-8-17(18)24-21(29)22(26,2)3)32-20(28)15-12-14(10-11-16(15)23)33(30,31)25(4)5/h6-13H,1-5H3,(H,24,29)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate has a molecular weight of 493.97 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 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] 2-chloro-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 27507823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).