4-[3-[4-(2-oxopropyl)phenyl]sulfonyl-2H-imidazo[4,5-b]quinoxalin-1-yl]benzoic acid

C25H20N4O5S — CID 58274274

IUPAC4-[3-[4-(2-oxopropyl)phenyl]sulfonyl-2H-imidazo[4,5-b]quinoxalin-1-yl]benzoic acid
SMILESCC(=O)Cc1ccc(S(=O)(=O)N2CN(c3ccc(C(=O)O)cc3)c3nc4ccccc4nc32)cc1
InChIInChI=1S/C25H20N4O5S/c1-16(30)14-17-6-12-20(13-7-17)35(33,34)29-15-28(19-10-8-18(9-11-19)25(31)32)23-24(29)27-22-5-3-2-4-21(22)26-23/h2-13H,14-15H2,1H3,(H,31,32)
InChIKeyKPJWDEHUORPRDQ-UHFFFAOYSA-N
MW488.53 g/mol
LogP3.76
Rot. Bonds6

About 4-[3-[4-(2-oxopropyl)phenyl]sulfonyl-2H-imidazo[4,5-b]quinoxalin-1-yl]benzoic acid

4-[3-[4-(2-oxopropyl)phenyl]sulfonyl-2H-imidazo[4,5-b]quinoxalin-1-yl]benzoic acid (PubChem CID 58274274) has the molecular formula C25H20N4O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is 4-[3-[4-(2-oxopropyl)phenyl]sulfonyl-2H-imidazo[4,5-b]quinoxalin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(2-oxopropyl)phenyl]sulfonyl-2H-imidazo[4,5-b]quinoxalin-1-yl]benzoic acid
PubChem CID58274274
Molecular FormulaC25H20N4O5S
Molecular Weight488.53 g/mol
Exact Mass488.12
IUPAC Name4-[3-[4-(2-oxopropyl)phenyl]sulfonyl-2H-imidazo[4,5-b]quinoxalin-1-yl]benzoic acid
SMILESCC(=O)Cc1ccc(S(=O)(=O)N2CN(c3ccc(C(=O)O)cc3)c3nc4ccccc4nc32)cc1
InChIInChI=1S/C25H20N4O5S/c1-16(30)14-17-6-12-20(13-7-17)35(33,34)29-15-28(19-10-8-18(9-11-19)25(31)32)23-24(29)27-22-5-3-2-4-21(22)26-23/h2-13H,14-15H2,1H3,(H,31,32)
InChIKeyKPJWDEHUORPRDQ-UHFFFAOYSA-N
XLogP3.76
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-{[3-(4-Chlorobenzenesulfonamido)-7-methylquinoxalin-2-YL]amino}benzoic acid
CID 15991147
4-{[(3Z)-3-{[(4-fluorophenyl)sulfonyl]imino}-3,4-dihydroquinoxalin-2-yl]amino}benzoic acid
CID 1399269
3-((3-(Phenylsulfonamido)quinoxalin-2-yl)amino)benzoic acid
CID 1982333
3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic Acid
CID 1390606
3-(2-Methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991021
(S)-3-(2-Methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991208
(S)-3-(Methyl(1-phenylethyl)amino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991210
3-(4-(Methylsulfonyl)piperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50992302
3-(Methyl(phenethyl)amino)-2-phenylquinoxaline-6-carboxylic acid
CID 50992398
3-(Indolin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 67041668
(R)-3-(Methyl(1-phenylethyl)amino)-2-phenylquinoxaline-6-carboxylic acid
CID 67041925
US10781185, Example 32
CID 68062970

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-oxopropyl)phenyl]sulfonyl-2H-imidazo[4,5-b]quinoxalin-1-yl]benzoic acid?
The IUPAC name of 4-[3-[4-(2-oxopropyl)phenyl]sulfonyl-2H-imidazo[4,5-b]quinoxalin-1-yl]benzoic acid (CID 58274274) is 4-[3-[4-(2-oxopropyl)phenyl]sulfonyl-2H-imidazo[4,5-b]quinoxalin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(2-oxopropyl)phenyl]sulfonyl-2H-imidazo[4,5-b]quinoxalin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[4-(2-oxopropyl)phenyl]sulfonyl-2H-imidazo[4,5-b]quinoxalin-1-yl]benzoic acid is CC(=O)Cc1ccc(S(=O)(=O)N2CN(c3ccc(C(=O)O)cc3)c3nc4ccccc4nc32)cc1.
What is the InChIKey of 4-[3-[4-(2-oxopropyl)phenyl]sulfonyl-2H-imidazo[4,5-b]quinoxalin-1-yl]benzoic acid?
The InChIKey is KPJWDEHUORPRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5S/c1-16(30)14-17-6-12-20(13-7-17)35(33,34)29-15-28(19-10-8-18(9-11-19)25(31)32)23-24(29)27-22-5-3-2-4-21(22)26-23/h2-13H,14-15H2,1H3,(H,31,32).
What are the key properties of 4-[3-[4-(2-oxopropyl)phenyl]sulfonyl-2H-imidazo[4,5-b]quinoxalin-1-yl]benzoic acid?
4-[3-[4-(2-oxopropyl)phenyl]sulfonyl-2H-imidazo[4,5-b]quinoxalin-1-yl]benzoic acid has a molecular weight of 488.53 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-oxopropyl)phenyl]sulfonyl-2H-imidazo[4,5-b]quinoxalin-1-yl]benzoic acid is sourced from PubChem (CID 58274274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).