2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]benzoic acid

C24H19N3O7S — CID 127039155

IUPAC2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]benzoic acid
SMILESNS(=O)(=O)c1ccc(CCN2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C24H19N3O7S/c25-35(33,34)16-8-5-14(6-9-16)11-12-27-22(29)17-10-7-15(13-19(17)23(27)30)21(28)26-20-4-2-1-3-18(20)24(31)32/h1-10,13H,11-12H2,(H,26,28)(H,31,32)(H2,25,33,34)
InChIKeyAQAHXHQTCBKILC-UHFFFAOYSA-N
MW493.50 g/mol
LogP2.12
Rot. Bonds7

About 2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]benzoic acid

2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]benzoic acid (PubChem CID 127039155) has the molecular formula C24H19N3O7S and a molecular weight of 493.50 g/mol. Its IUPAC name is 2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]benzoic acid
PubChem CID127039155
Molecular FormulaC24H19N3O7S
Molecular Weight493.50 g/mol
Exact Mass493.09
IUPAC Name2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]benzoic acid
SMILESNS(=O)(=O)c1ccc(CCN2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C24H19N3O7S/c25-35(33,34)16-8-5-14(6-9-16)11-12-27-22(29)17-10-7-15(13-19(17)23(27)30)21(28)26-20-4-2-1-3-18(20)24(31)32/h1-10,13H,11-12H2,(H,26,28)(H,31,32)(H2,25,33,34)
InChIKeyAQAHXHQTCBKILC-UHFFFAOYSA-N
XLogP2.12
TPSA163.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_B(3)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]benzoic acid (CID 127039155) is 2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]benzoic acid is NS(=O)(=O)c1ccc(CCN2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1.
What is the InChIKey of 2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is AQAHXHQTCBKILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O7S/c25-35(33,34)16-8-5-14(6-9-16)11-12-27-22(29)17-10-7-15(13-19(17)23(27)30)21(28)26-20-4-2-1-3-18(20)24(31)32/h1-10,13H,11-12H2,(H,26,28)(H,31,32)(H2,25,33,34).
What are the key properties of 2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]benzoic acid?
2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 493.50 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 127039155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).