About N-[[1-[4-(acetylsulfamoyl)anilino]-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-4-methylbenzamide
N-[[1-[4-(acetylsulfamoyl)anilino]-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-4-methylbenzamide (PubChem CID 172635227) has the molecular formula C30H26N4O6S
and a molecular weight of 570.63 g/mol. Its IUPAC name is N-[[1-[4-(acetylsulfamoyl)anilino]-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-4-methylbenzamide.
Molecular Properties
| Compound Name | N-[[1-[4-(acetylsulfamoyl)anilino]-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-4-methylbenzamide |
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| PubChem CID | 172635227 |
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| Molecular Formula | C30H26N4O6S |
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| Molecular Weight | 570.63 g/mol |
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| Exact Mass | 570.16 |
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| IUPAC Name | N-[[1-[4-(acetylsulfamoyl)anilino]-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-4-methylbenzamide |
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| SMILES | CC(=O)NS(=O)(=O)c1ccc(NC(=O)C(CC(=O)c2cccc3ccccc23)=NNC(=O)c2ccc(C)cc2)cc1 |
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| InChI | InChI=1S/C30H26N4O6S/c1-19-10-12-22(13-11-19)29(37)33-32-27(18-28(36)26-9-5-7-21-6-3-4-8-25(21)26)30(38)31-23-14-16-24(17-15-23)41(39,40)34-20(2)35/h3-17H,18H2,1-2H3,(H,31,38)(H,33,37)(H,34,35) |
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| InChIKey | MQNGYWDRFOAYLX-UHFFFAOYSA-N |
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| XLogP | 3.97 |
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| TPSA | 150.87 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 570.63 |
| LogP ≤ 5 | 3.97 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[1-[4-(acetylsulfamoyl)anilino]-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-4-methylbenzamide?
The IUPAC name of N-[[1-[4-(acetylsulfamoyl)anilino]-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-4-methylbenzamide (CID 172635227) is N-[[1-[4-(acetylsulfamoyl)anilino]-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-4-methylbenzamide.
What is the SMILES notation for N-[[1-[4-(acetylsulfamoyl)anilino]-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-4-methylbenzamide?
The canonical SMILES for N-[[1-[4-(acetylsulfamoyl)anilino]-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-4-methylbenzamide is CC(=O)NS(=O)(=O)c1ccc(NC(=O)C(CC(=O)c2cccc3ccccc23)=NNC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[[1-[4-(acetylsulfamoyl)anilino]-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-4-methylbenzamide?
The InChIKey is MQNGYWDRFOAYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O6S/c1-19-10-12-22(13-11-19)29(37)33-32-27(18-28(36)26-9-5-7-21-6-3-4-8-25(21)26)30(38)31-23-14-16-24(17-15-23)41(39,40)34-20(2)35/h3-17H,18H2,1-2H3,(H,31,38)(H,33,37)(H,34,35).
What are the key properties of N-[[1-[4-(acetylsulfamoyl)anilino]-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-4-methylbenzamide?
N-[[1-[4-(acetylsulfamoyl)anilino]-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-4-methylbenzamide has a molecular weight of 570.63 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(acetylsulfamoyl)anilino]-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-4-methylbenzamide is sourced from PubChem (CID 172635227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).