2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentylsulfamoyl]benzoic acid

C24H22N2O6S — CID 73296094

IUPAC2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)NCCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C24H22N2O6S/c27-22-18-11-6-8-16-9-7-12-19(21(16)18)23(28)26(22)15-5-1-4-14-25-33(31,32)20-13-3-2-10-17(20)24(29)30/h2-3,6-13,25H,1,4-5,14-15H2,(H,29,30)
InChIKeyNAPRNXJZZCBCEH-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.28
Rot. Bonds9

About 2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentylsulfamoyl]benzoic acid

2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentylsulfamoyl]benzoic acid (PubChem CID 73296094) has the molecular formula C24H22N2O6S and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentylsulfamoyl]benzoic acid
PubChem CID73296094
Molecular FormulaC24H22N2O6S
Molecular Weight466.52 g/mol
Exact Mass466.12
IUPAC Name2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)NCCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C24H22N2O6S/c27-22-18-11-6-8-16-9-7-12-19(21(16)18)23(28)26(22)15-5-1-4-14-25-33(31,32)20-13-3-2-10-17(20)24(29)30/h2-3,6-13,25H,1,4-5,14-15H2,(H,29,30)
InChIKeyNAPRNXJZZCBCEH-UHFFFAOYSA-N
XLogP3.28
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentylsulfamoyl]benzoic acid?
The IUPAC name of 2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentylsulfamoyl]benzoic acid (CID 73296094) is 2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentylsulfamoyl]benzoic acid?
The canonical SMILES for 2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentylsulfamoyl]benzoic acid is O=C(O)c1ccccc1S(=O)(=O)NCCCCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentylsulfamoyl]benzoic acid?
The InChIKey is NAPRNXJZZCBCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6S/c27-22-18-11-6-8-16-9-7-12-19(21(16)18)23(28)26(22)15-5-1-4-14-25-33(31,32)20-13-3-2-10-17(20)24(29)30/h2-3,6-13,25H,1,4-5,14-15H2,(H,29,30).
What are the key properties of 2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentylsulfamoyl]benzoic acid?
2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentylsulfamoyl]benzoic acid has a molecular weight of 466.52 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentylsulfamoyl]benzoic acid is sourced from PubChem (CID 73296094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).