[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate

C21H23N3O6S — CID 2119081

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1
InChIInChI=1S/C21H23N3O6S/c1-3-23(4-2)31(28,29)16-9-7-8-15(12-16)21(27)30-14-20(26)24-13-19(25)22-17-10-5-6-11-18(17)24/h5-12H,3-4,13-14H2,1-2H3,(H,22,25)
InChIKeyBTLPOZXBXXBJBO-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.86
Rot. Bonds7

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate (PubChem CID 2119081) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate
PubChem CID2119081
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1
InChIInChI=1S/C21H23N3O6S/c1-3-23(4-2)31(28,29)16-9-7-8-15(12-16)21(27)30-14-20(26)24-13-19(25)22-17-10-5-6-11-18(17)24/h5-12H,3-4,13-14H2,1-2H3,(H,22,25)
InChIKeyBTLPOZXBXXBJBO-UHFFFAOYSA-N
XLogP1.86
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate with MolForge

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Related Compounds

3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic Acid
CID 7996340
3-[4-(4-Methyl-piperazine-1-sulfonyl)-benzoylamino]-benzoic acid methyl ester
CID 655078
4-Methyl-benzoic acid (2-morpholin-4-yl-phenylcarbamoyl)-methyl ester
CID 978518
(2-Morpholin-4-yl-2-oxoethyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2092477
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 4-(dimethylamino)benzoate
CID 2102825
[2-(Carbamoylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2116226
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2129018
[2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2332636
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2332648
Ethyl 4-(ethylamino)-3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 2336193
[2-(2,6-Difluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2338052
[2-(2,3-Dimethylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2338163

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate (CID 2119081) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate?
The InChIKey is BTLPOZXBXXBJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-3-23(4-2)31(28,29)16-9-7-8-15(12-16)21(27)30-14-20(26)24-13-19(25)22-17-10-5-6-11-18(17)24/h5-12H,3-4,13-14H2,1-2H3,(H,22,25).
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate has a molecular weight of 445.50 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2119081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).