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

C22H19N3O5S — CID 2936722

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)butanamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C22H19N3O5S/c23-31(29,30)16-11-9-15(10-12-16)24-19(26)8-3-13-25-21(27)17-6-1-4-14-5-2-7-18(20(14)17)22(25)28/h1-2,4-7,9-12H,3,8,13H2,(H,24,26)(H2,23,29,30)
InChIKeyZTSKBTRYOOXBCA-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.50
Rot. Bonds6

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

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)butanamide (PubChem CID 2936722) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)butanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)butanamide
PubChem CID2936722
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)butanamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C22H19N3O5S/c23-31(29,30)16-11-9-15(10-12-16)24-19(26)8-3-13-25-21(27)17-6-1-4-14-5-2-7-18(20(14)17)22(25)28/h1-2,4-7,9-12H,3,8,13H2,(H,24,26)(H2,23,29,30)
InChIKeyZTSKBTRYOOXBCA-UHFFFAOYSA-N
XLogP2.50
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)butanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)butanamide (CID 2936722) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)butanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)butanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)butanamide is NS(=O)(=O)c1ccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)butanamide?
The InChIKey is ZTSKBTRYOOXBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c23-31(29,30)16-11-9-15(10-12-16)24-19(26)8-3-13-25-21(27)17-6-1-4-14-5-2-7-18(20(14)17)22(25)28/h1-2,4-7,9-12H,3,8,13H2,(H,24,26)(H2,23,29,30).
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)butanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)butanamide has a molecular weight of 437.48 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-sulfamoylphenyl)butanamide is sourced from PubChem (CID 2936722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).