About (1E)-N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide
(1E)-N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide (PubChem CID 6389078) has the molecular formula C27H18N6O5S
and a molecular weight of 538.55 g/mol. Its IUPAC name is (1E)-N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide.
Molecular Properties
| Compound Name | (1E)-N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide |
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| PubChem CID | 6389078 |
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| Molecular Formula | C27H18N6O5S |
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| Molecular Weight | 538.55 g/mol |
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| Exact Mass | 538.11 |
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| IUPAC Name | (1E)-N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide |
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| SMILES | N#C/C(=N\Nc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 |
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| 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)/b32-23+ |
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| InChIKey | ZJFQEJZYTMKKER-AWSUPERCSA-N |
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| XLogP | 3.22 |
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| TPSA | 174.82 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| 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'} |
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Frequently Asked Questions
What is the IUPAC name of (1E)-N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide?
The IUPAC name of (1E)-N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide (CID 6389078) is (1E)-N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide?
The canonical SMILES for (1E)-N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide is N#C/C(=N\Nc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (1E)-N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide?
The InChIKey is ZJFQEJZYTMKKER-AWSUPERCSA-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)/b32-23+.
What are the key properties of (1E)-N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide?
(1E)-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 (1E)-N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)anilino]-2-oxo-2-(4-sulfamoylanilino)ethanimidoyl cyanide is sourced from PubChem (CID 6389078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).