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

C22H15N3O7S — CID 127039153

IUPAC2-[[1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carbonyl]amino]benzoic acid
SMILESNS(=O)(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C22H15N3O7S/c23-33(31,32)14-8-6-13(7-9-14)25-20(27)15-10-5-12(11-17(15)21(25)28)19(26)24-18-4-2-1-3-16(18)22(29)30/h1-11H,(H,24,26)(H,29,30)(H2,23,31,32)
InChIKeyDRMHRGCMQGYMGV-UHFFFAOYSA-N
MW465.44 g/mol
LogP2.09
Rot. Bonds5

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

2-[[1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carbonyl]amino]benzoic acid (PubChem CID 127039153) has the molecular formula C22H15N3O7S and a molecular weight of 465.44 g/mol. Its IUPAC name is 2-[[1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carbonyl]amino]benzoic acid
PubChem CID127039153
Molecular FormulaC22H15N3O7S
Molecular Weight465.44 g/mol
Exact Mass465.06
IUPAC Name2-[[1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carbonyl]amino]benzoic acid
SMILESNS(=O)(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C22H15N3O7S/c23-33(31,32)14-8-6-13(7-9-14)25-20(27)15-10-5-12(11-17(15)21(25)28)19(26)24-18-4-2-1-3-16(18)22(29)30/h1-11H,(H,24,26)(H,29,30)(H2,23,31,32)
InChIKeyDRMHRGCMQGYMGV-UHFFFAOYSA-N
XLogP2.09
TPSA163.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carbonyl]amino]benzoic acid (CID 127039153) is 2-[[1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carbonyl]amino]benzoic acid is NS(=O)(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1.
What is the InChIKey of 2-[[1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is DRMHRGCMQGYMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O7S/c23-33(31,32)14-8-6-13(7-9-14)25-20(27)15-10-5-12(11-17(15)21(25)28)19(26)24-18-4-2-1-3-16(18)22(29)30/h1-11H,(H,24,26)(H,29,30)(H2,23,31,32).
What are the key properties of 2-[[1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carbonyl]amino]benzoic acid?
2-[[1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 465.44 g/mol, XLogP of 2.09, 5 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-(4-sulfamoylphenyl)isoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 127039153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).