1,3-dioxo-2-(3-sulfamoylphenyl)isoindole-5-carboxylic acid

C15H10N2O6S — CID 4155105

IUPAC1,3-dioxo-2-(3-sulfamoylphenyl)isoindole-5-carboxylic acid
SMILESNS(=O)(=O)c1cccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c1
InChIInChI=1S/C15H10N2O6S/c16-24(22,23)10-3-1-2-9(7-10)17-13(18)11-5-4-8(15(20)21)6-12(11)14(17)19/h1-7H,(H,20,21)(H2,16,22,23)
InChIKeyVOQSFGMGKDLTOA-UHFFFAOYSA-N
MW346.32 g/mol
LogP0.83
Rot. Bonds3

About 1,3-dioxo-2-(3-sulfamoylphenyl)isoindole-5-carboxylic acid

1,3-dioxo-2-(3-sulfamoylphenyl)isoindole-5-carboxylic acid (PubChem CID 4155105) has the molecular formula C15H10N2O6S and a molecular weight of 346.32 g/mol. Its IUPAC name is 1,3-dioxo-2-(3-sulfamoylphenyl)isoindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-(3-sulfamoylphenyl)isoindole-5-carboxylic acid
PubChem CID4155105
Molecular FormulaC15H10N2O6S
Molecular Weight346.32 g/mol
Exact Mass346.03
IUPAC Name1,3-dioxo-2-(3-sulfamoylphenyl)isoindole-5-carboxylic acid
SMILESNS(=O)(=O)c1cccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c1
InChIInChI=1S/C15H10N2O6S/c16-24(22,23)10-3-1-2-9(7-10)17-13(18)11-5-4-8(15(20)21)6-12(11)14(17)19/h1-7H,(H,20,21)(H2,16,22,23)
InChIKeyVOQSFGMGKDLTOA-UHFFFAOYSA-N
XLogP0.83
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid
CID 4124462
3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
CID 168515939
3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid
CID 690729
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-sulfophenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 25233513
2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 746439
4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid
CID 168517547
2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 139199918
2-[6-(5-carboxy-1,3-dioxoisoindol-2-yl)-9-methylcarbazol-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
CID 101082392
2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 5214128
5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2832508
3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 3285684

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-(3-sulfamoylphenyl)isoindole-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-(3-sulfamoylphenyl)isoindole-5-carboxylic acid (CID 4155105) is 1,3-dioxo-2-(3-sulfamoylphenyl)isoindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-(3-sulfamoylphenyl)isoindole-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-(3-sulfamoylphenyl)isoindole-5-carboxylic acid is NS(=O)(=O)c1cccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c1.
What is the InChIKey of 1,3-dioxo-2-(3-sulfamoylphenyl)isoindole-5-carboxylic acid?
The InChIKey is VOQSFGMGKDLTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O6S/c16-24(22,23)10-3-1-2-9(7-10)17-13(18)11-5-4-8(15(20)21)6-12(11)14(17)19/h1-7H,(H,20,21)(H2,16,22,23).
What are the key properties of 1,3-dioxo-2-(3-sulfamoylphenyl)isoindole-5-carboxylic acid?
1,3-dioxo-2-(3-sulfamoylphenyl)isoindole-5-carboxylic acid has a molecular weight of 346.32 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-(3-sulfamoylphenyl)isoindole-5-carboxylic acid is sourced from PubChem (CID 4155105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).