2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-(dipropylsulfamoyl)benzoate

C31H35N3O7S — CID 4277062

About 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-(dipropylsulfamoyl)benzoate

2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-(dipropylsulfamoyl)benzoate (PubChem CID 4277062) has the molecular formula C31H35N3O7S and a molecular weight of 593.70 g/mol. Its IUPAC name is 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-(dipropylsulfamoyl)benzoate.

Molecular Properties

• Compound Name: 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-(dipropylsulfamoyl)benzoate
• PubChem CID: 4277062
• Molecular Formula: C31H35N3O7S
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.22
• IUPAC Name: 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-(dipropylsulfamoyl)benzoate
• SMILES: CCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1
• InChI: InChI=1S/C31H35N3O7S/c1-3-14-33(15-4-2)42(38,39)23-10-8-22(9-11-23)31(37)41-21-18-34-29(35)25-7-5-6-24-27(32-16-19-40-20-17-32)13-12-26(28(24)25)30(34)36/h5-13H,3-4,14-21H2,1-2H3
• InChIKey: PMPDPKXFAMVWFG-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 113.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-(dipropylsulfamoyl)benzoate?

The IUPAC name of 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-(dipropylsulfamoyl)benzoate (CID 4277062) is 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-(dipropylsulfamoyl)benzoate.

What is the SMILES notation for 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-(dipropylsulfamoyl)benzoate?

The canonical SMILES for 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-(dipropylsulfamoyl)benzoate is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1.

What is the InChIKey of 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-(dipropylsulfamoyl)benzoate?

The InChIKey is PMPDPKXFAMVWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O7S/c1-3-14-33(15-4-2)42(38,39)23-10-8-22(9-11-23)31(37)41-21-18-34-29(35)25-7-5-6-24-27(32-16-19-40-20-17-32)13-12-26(28(24)25)30(34)36/h5-13H,3-4,14-21H2,1-2H3.

What are the key properties of 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-(dipropylsulfamoyl)benzoate?

2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-(dipropylsulfamoyl)benzoate has a molecular weight of 593.70 g/mol, XLogP of 3.94, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-(dipropylsulfamoyl)benzoate is sourced from PubChem (CID 4277062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).