N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide

C27H18N6O5S — CID 4848470

About N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide

N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide (PubChem CID 4848470) has the molecular formula C27H18N6O5S and a molecular weight of 538.55 g/mol. Its IUPAC name is N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide.

Molecular Properties

• Compound Name: N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide
• PubChem CID: 4848470
• Molecular Formula: C27H18N6O5S
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.11
• IUPAC Name: N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide
• SMILES: N#CC(=NNc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C27H18N6O5S/c28-15-23(25(34)30-17-9-13-20(14-10-17)39(29,37)38)32-31-18-7-11-19(12-8-18)33-26(35)21-5-1-3-16-4-2-6-22(24(16)21)27(33)36/h1-14,31H,(H,30,34)(H2,29,37,38)
• InChIKey: ZJFQEJZYTMKKER-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 174.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide?

The IUPAC name of N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide (CID 4848470) is N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide.

What is the SMILES notation for N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide?

The canonical SMILES for N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide is N#CC(=NNc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.

What is the InChIKey of N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide?

The InChIKey is ZJFQEJZYTMKKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N6O5S/c28-15-23(25(34)30-17-9-13-20(14-10-17)39(29,37)38)32-31-18-7-11-19(12-8-18)33-26(35)21-5-1-3-16-4-2-6-22(24(16)21)27(33)36/h1-14,31H,(H,30,34)(H2,29,37,38).

What are the key properties of N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide?

N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide has a molecular weight of 538.55 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide is sourced from PubChem (CID 4848470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).