N-[4-[acetyl(methyl)amino]phenyl]-N-methylsulfonyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide

C24H20N4O8S — CID 3809807

About N-[4-[acetyl(methyl)amino]phenyl]-N-methylsulfonyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide

N-[4-[acetyl(methyl)amino]phenyl]-N-methylsulfonyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide (PubChem CID 3809807) has the molecular formula C24H20N4O8S and a molecular weight of 524.51 g/mol. Its IUPAC name is N-[4-[acetyl(methyl)amino]phenyl]-N-methylsulfonyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[acetyl(methyl)amino]phenyl]-N-methylsulfonyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide
• PubChem CID: 3809807
• Molecular Formula: C24H20N4O8S
• Molecular Weight: 524.51 g/mol
• Exact Mass: 524.10
• IUPAC Name: N-[4-[acetyl(methyl)amino]phenyl]-N-methylsulfonyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide
• SMILES: CC(=O)N(C)c1ccc(N(C(=O)CN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)S(C)(=O)=O)cc1
• InChI: InChI=1S/C24H20N4O8S/c1-14(29)25(2)16-7-9-17(10-8-16)27(37(3,35)36)21(30)13-26-23(31)19-6-4-5-15-11-18(28(33)34)12-20(22(15)19)24(26)32/h4-12H,13H2,1-3H3
• InChIKey: FOZNGPFUUNHHMP-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 155.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.51
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[acetyl(methyl)amino]phenyl]-N-methylsulfonyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide?

The IUPAC name of N-[4-[acetyl(methyl)amino]phenyl]-N-methylsulfonyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide (CID 3809807) is N-[4-[acetyl(methyl)amino]phenyl]-N-methylsulfonyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide.

What is the SMILES notation for N-[4-[acetyl(methyl)amino]phenyl]-N-methylsulfonyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide?

The canonical SMILES for N-[4-[acetyl(methyl)amino]phenyl]-N-methylsulfonyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide is CC(=O)N(C)c1ccc(N(C(=O)CN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)S(C)(=O)=O)cc1.

What is the InChIKey of N-[4-[acetyl(methyl)amino]phenyl]-N-methylsulfonyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide?

The InChIKey is FOZNGPFUUNHHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O8S/c1-14(29)25(2)16-7-9-17(10-8-16)27(37(3,35)36)21(30)13-26-23(31)19-6-4-5-15-11-18(28(33)34)12-20(22(15)19)24(26)32/h4-12H,13H2,1-3H3.

What are the key properties of N-[4-[acetyl(methyl)amino]phenyl]-N-methylsulfonyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide?

N-[4-[acetyl(methyl)amino]phenyl]-N-methylsulfonyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide has a molecular weight of 524.51 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[acetyl(methyl)amino]phenyl]-N-methylsulfonyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide is sourced from PubChem (CID 3809807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).