3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid

C15H12N2O5S — CID 7996340

IUPAC3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid
SMILESO=C1CN(S(=O)(=O)c2cccc(C(=O)O)c2)c2ccccc2N1
InChIInChI=1S/C15H12N2O5S/c18-14-9-17(13-7-2-1-6-12(13)16-14)23(21,22)11-5-3-4-10(8-11)15(19)20/h1-8H,9H2,(H,16,18)(H,19,20)
InChIKeyJGMMIIUZBGICDQ-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.53
Rot. Bonds3

About 3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid

3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid (PubChem CID 7996340) has the molecular formula C15H12N2O5S and a molecular weight of 332.34 g/mol. Its IUPAC name is 3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid
PubChem CID7996340
Molecular FormulaC15H12N2O5S
Molecular Weight332.34 g/mol
Exact Mass332.05
IUPAC Name3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid
SMILESO=C1CN(S(=O)(=O)c2cccc(C(=O)O)c2)c2ccccc2N1
InChIInChI=1S/C15H12N2O5S/c18-14-9-17(13-7-2-1-6-12(13)16-14)23(21,22)11-5-3-4-10(8-11)15(19)20/h1-8H,9H2,(H,16,18)(H,19,20)
InChIKeyJGMMIIUZBGICDQ-UHFFFAOYSA-N
XLogP1.53
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(((3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl)carbonyl)amino)benzoic acid
CID 24941254
3-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2315499
3-(Allyl-Phenyl-Sulfamoyl)-Benzoic Acid
CID 2386003
4-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2318939
Anthranilic acid deriv., 6
CID 25263362
3-(Ethyl(phenyl)sulfamoyl)benzoic acid
CID 2329208
Diethylsulfonamide Derivative, 13e
CID 11338397
3-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)sulfamoyl]benzoic acid
CID 1177192
3-{[3-(3,4-dihydro-2(1H)-isoquinolinylsulfonyl)benzoyl]amino}benzoic acid
CID 1332683
2-{[N-(4-fluorophenyl)-N-(phenylsulfonyl)glycyl]amino}benzoic acid
CID 1338753
3-[(4-Methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1355806
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate
CID 2119081

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid?
The IUPAC name of 3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid (CID 7996340) is 3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid?
The canonical SMILES for 3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid is O=C1CN(S(=O)(=O)c2cccc(C(=O)O)c2)c2ccccc2N1.
What is the InChIKey of 3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid?
The InChIKey is JGMMIIUZBGICDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5S/c18-14-9-17(13-7-2-1-6-12(13)16-14)23(21,22)11-5-3-4-10(8-11)15(19)20/h1-8H,9H2,(H,16,18)(H,19,20).
What are the key properties of 3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid?
3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid has a molecular weight of 332.34 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 7996340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).