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

C25H21N3O8S — CID 155531630

IUPAC2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccc(S(N)(=O)=O)cc2)C3=O)c(C(=O)O)c1
InChIInChI=1S/C25H21N3O8S/c1-36-16-5-9-21(20(13-16)25(32)33)27-22(29)15-4-8-18-19(12-15)24(31)28(23(18)30)11-10-14-2-6-17(7-3-14)37(26,34)35/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,32,33)(H2,26,34,35)
InChIKeyJIGBEYVXORLZME-UHFFFAOYSA-N
MW523.52 g/mol
LogP2.13
Rot. Bonds8

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

2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]-5-methoxybenzoic acid (PubChem CID 155531630) has the molecular formula C25H21N3O8S and a molecular weight of 523.52 g/mol. Its IUPAC name is 2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]-5-methoxybenzoic acid
PubChem CID155531630
Molecular FormulaC25H21N3O8S
Molecular Weight523.52 g/mol
Exact Mass523.10
IUPAC Name2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccc(S(N)(=O)=O)cc2)C3=O)c(C(=O)O)c1
InChIInChI=1S/C25H21N3O8S/c1-36-16-5-9-21(20(13-16)25(32)33)27-22(29)15-4-8-18-19(12-15)24(31)28(23(18)30)11-10-14-2-6-17(7-3-14)37(26,34)35/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,32,33)(H2,26,34,35)
InChIKeyJIGBEYVXORLZME-UHFFFAOYSA-N
XLogP2.13
TPSA173.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]-5-methoxybenzoic acid?
The IUPAC name of 2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]-5-methoxybenzoic acid (CID 155531630) is 2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]-5-methoxybenzoic acid is COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccc(S(N)(=O)=O)cc2)C3=O)c(C(=O)O)c1.
What is the InChIKey of 2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]-5-methoxybenzoic acid?
The InChIKey is JIGBEYVXORLZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O8S/c1-36-16-5-9-21(20(13-16)25(32)33)27-22(29)15-4-8-18-19(12-15)24(31)28(23(18)30)11-10-14-2-6-17(7-3-14)37(26,34)35/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,32,33)(H2,26,34,35).
What are the key properties of 2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]-5-methoxybenzoic acid?
2-[[1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carbonyl]amino]-5-methoxybenzoic acid has a molecular weight of 523.52 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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]-5-methoxybenzoic acid is sourced from PubChem (CID 155531630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).