1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylic acid

C16H12N2O6S — CID 155806386

IUPAC1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylic acid
SMILESNS(=O)(=O)c1ccc(CN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C16H12N2O6S/c17-25(23,24)11-4-1-9(2-5-11)8-18-14(19)12-6-3-10(16(21)22)7-13(12)15(18)20/h1-7H,8H2,(H,21,22)(H2,17,23,24)
InChIKeyOXXJZVWLYGJXOP-UHFFFAOYSA-N
MW360.35 g/mol
LogP0.83
Rot. Bonds4

About 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylic acid

1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylic acid (PubChem CID 155806386) has the molecular formula C16H12N2O6S and a molecular weight of 360.35 g/mol. Its IUPAC name is 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylic acid
PubChem CID155806386
Molecular FormulaC16H12N2O6S
Molecular Weight360.35 g/mol
Exact Mass360.04
IUPAC Name1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylic acid
SMILESNS(=O)(=O)c1ccc(CN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C16H12N2O6S/c17-25(23,24)11-4-1-9(2-5-11)8-18-14(19)12-6-3-10(16(21)22)7-13(12)15(18)20/h1-7H,8H2,(H,21,22)(H2,17,23,24)
InChIKeyOXXJZVWLYGJXOP-UHFFFAOYSA-N
XLogP0.83
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylic acid (CID 155806386) is 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylic acid is NS(=O)(=O)c1ccc(CN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1.
What is the InChIKey of 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylic acid?
The InChIKey is OXXJZVWLYGJXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6S/c17-25(23,24)11-4-1-9(2-5-11)8-18-14(19)12-6-3-10(16(21)22)7-13(12)15(18)20/h1-7H,8H2,(H,21,22)(H2,17,23,24).
What are the key properties of 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylic acid?
1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylic acid has a molecular weight of 360.35 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylic acid is sourced from PubChem (CID 155806386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).