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

C24H23N3O5S — CID 46454052

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]butanamide
SMILESCNS(=O)(=O)c1ccc(CNC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C24H23N3O5S/c1-25-33(31,32)18-12-10-16(11-13-18)15-26-21(28)9-4-14-27-23(29)19-7-2-5-17-6-3-8-20(22(17)19)24(27)30/h2-3,5-8,10-13,25H,4,9,14-15H2,1H3,(H,26,28)
InChIKeyCQQBDPJDRJNLHK-UHFFFAOYSA-N
MW465.53 g/mol
LogP2.44
Rot. Bonds8

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

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]butanamide (PubChem CID 46454052) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]butanamide
PubChem CID46454052
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]butanamide
SMILESCNS(=O)(=O)c1ccc(CNC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C24H23N3O5S/c1-25-33(31,32)18-12-10-16(11-13-18)15-26-21(28)9-4-14-27-23(29)19-7-2-5-17-6-3-8-20(22(17)19)24(27)30/h2-3,5-8,10-13,25H,4,9,14-15H2,1H3,(H,26,28)
InChIKeyCQQBDPJDRJNLHK-UHFFFAOYSA-N
XLogP2.44
TPSA112.65 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 ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]methyl]benzoate
CID 4810758
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(methylamino)ethyl]butanamide
CID 119500481
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methylsulfonylphenyl)butanamide
CID 26239284
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-hydroxyethyl)butanamide
CID 2922128
N-[2-(benzenesulfonyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 55734054
3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid
CID 119351013
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[[2-(ethoxymethyl)phenyl]methyl]butanamide
CID 37398807
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methoxybutyl)butanamide
CID 55724619
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-piperidin-1-ylpropyl)butanamide
CID 9049016
N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride
CID 119495415
6-(1,3-dioxoisoindol-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]hexanamide
CID 108759249

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]butanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]butanamide (CID 46454052) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]butanamide is CNS(=O)(=O)c1ccc(CNC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]butanamide?
The InChIKey is CQQBDPJDRJNLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-25-33(31,32)18-12-10-16(11-13-18)15-26-21(28)9-4-14-27-23(29)19-7-2-5-17-6-3-8-20(22(17)19)24(27)30/h2-3,5-8,10-13,25H,4,9,14-15H2,1H3,(H,26,28).
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]butanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]butanamide has a molecular weight of 465.53 g/mol, XLogP of 2.44, 8 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-(methylsulfamoyl)phenyl]methyl]butanamide is sourced from PubChem (CID 46454052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).