6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)hexanamide

C24H23N3O5S — CID 4191797

IUPAC6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)hexanamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C24H23N3O5S/c25-33(31,32)18-13-11-17(12-14-18)26-21(28)10-2-1-3-15-27-23(29)19-8-4-6-16-7-5-9-20(22(16)19)24(27)30/h4-9,11-14H,1-3,10,15H2,(H,26,28)(H2,25,31,32)
InChIKeyFQZKKHBFABREMR-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.28
Rot. Bonds8

About 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)hexanamide

6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)hexanamide (PubChem CID 4191797) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)hexanamide.

Molecular Properties

Compound Name6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)hexanamide
PubChem CID4191797
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)hexanamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C24H23N3O5S/c25-33(31,32)18-13-11-17(12-14-18)26-21(28)10-2-1-3-15-27-23(29)19-8-4-6-16-7-5-9-20(22(16)19)24(27)30/h4-9,11-14H,1-3,10,15H2,(H,26,28)(H2,25,31,32)
InChIKeyFQZKKHBFABREMR-UHFFFAOYSA-N
XLogP3.28
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
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 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)hexanamide?
The IUPAC name of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)hexanamide (CID 4191797) is 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)hexanamide.
What is the SMILES notation for 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)hexanamide?
The canonical SMILES for 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)hexanamide is NS(=O)(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)hexanamide?
The InChIKey is FQZKKHBFABREMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c25-33(31,32)18-13-11-17(12-14-18)26-21(28)10-2-1-3-15-27-23(29)19-8-4-6-16-7-5-9-20(22(16)19)24(27)30/h4-9,11-14H,1-3,10,15H2,(H,26,28)(H2,25,31,32).
What are the key properties of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)hexanamide?
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)hexanamide has a molecular weight of 465.53 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)hexanamide is sourced from PubChem (CID 4191797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).