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

C23H17N3O7S — CID 127039154

IUPAC2-[[1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carbonyl]amino]benzoic acid
SMILESNS(=O)(=O)c1ccc(CN2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C23H17N3O7S/c24-34(32,33)15-8-5-13(6-9-15)12-26-21(28)16-10-7-14(11-18(16)22(26)29)20(27)25-19-4-2-1-3-17(19)23(30)31/h1-11H,12H2,(H,25,27)(H,30,31)(H2,24,32,33)
InChIKeyKJLIUNMQXVHGKJ-UHFFFAOYSA-N
MW479.47 g/mol
LogP2.08
Rot. Bonds6

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

2-[[1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carbonyl]amino]benzoic acid (PubChem CID 127039154) has the molecular formula C23H17N3O7S and a molecular weight of 479.47 g/mol. Its IUPAC name is 2-[[1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carbonyl]amino]benzoic acid
PubChem CID127039154
Molecular FormulaC23H17N3O7S
Molecular Weight479.47 g/mol
Exact Mass479.08
IUPAC Name2-[[1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carbonyl]amino]benzoic acid
SMILESNS(=O)(=O)c1ccc(CN2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C23H17N3O7S/c24-34(32,33)15-8-5-13(6-9-15)12-26-21(28)16-10-7-14(11-18(16)22(26)29)20(27)25-19-4-2-1-3-17(19)23(30)31/h1-11H,12H2,(H,25,27)(H,30,31)(H2,24,32,33)
InChIKeyKJLIUNMQXVHGKJ-UHFFFAOYSA-N
XLogP2.08
TPSA163.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 52.08
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-[(4-sulfamoylphenyl)methyl]isoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carbonyl]amino]benzoic acid (CID 127039154) is 2-[[1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carbonyl]amino]benzoic acid is NS(=O)(=O)c1ccc(CN2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1.
What is the InChIKey of 2-[[1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is KJLIUNMQXVHGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O7S/c24-34(32,33)15-8-5-13(6-9-15)12-26-21(28)16-10-7-14(11-18(16)22(26)29)20(27)25-19-4-2-1-3-17(19)23(30)31/h1-11H,12H2,(H,25,27)(H,30,31)(H2,24,32,33).
What are the key properties of 2-[[1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carbonyl]amino]benzoic acid?
2-[[1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 479.47 g/mol, XLogP of 2.08, 6 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)methyl]isoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 127039154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).