About N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide
N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide (PubChem CID 123267126) has the molecular formula C29H31NO7S2
and a molecular weight of 569.70 g/mol. Its IUPAC name is N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide.
Molecular Properties
| Compound Name | N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide |
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| PubChem CID | 123267126 |
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| Molecular Formula | C29H31NO7S2 |
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| Molecular Weight | 569.70 g/mol |
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| Exact Mass | 569.15 |
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| IUPAC Name | N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide |
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| SMILES | COc1ccc(S(=O)(=O)CC=CC=C2C(=O)C=CC2CC=CCCCC(=O)NS(=O)(=O)c2ccccc2)cc1 |
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| InChI | InChI=1S/C29H31NO7S2/c1-37-24-17-19-25(20-18-24)38(33,34)22-10-9-14-27-23(16-21-28(27)31)11-5-2-3-8-15-29(32)30-39(35,36)26-12-6-4-7-13-26/h2,4-7,9-10,12-14,16-21,23H,3,8,11,15,22H2,1H3,(H,30,32) |
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| InChIKey | MYSCCYVOGVXCLS-UHFFFAOYSA-N |
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| XLogP | 4.33 |
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| TPSA | 123.68 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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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 | 569.70 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide?
The IUPAC name of N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide (CID 123267126) is N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide.
What is the SMILES notation for N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide?
The canonical SMILES for N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide is COc1ccc(S(=O)(=O)CC=CC=C2C(=O)C=CC2CC=CCCCC(=O)NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide?
The InChIKey is MYSCCYVOGVXCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO7S2/c1-37-24-17-19-25(20-18-24)38(33,34)22-10-9-14-27-23(16-21-28(27)31)11-5-2-3-8-15-29(32)30-39(35,36)26-12-6-4-7-13-26/h2,4-7,9-10,12-14,16-21,23H,3,8,11,15,22H2,1H3,(H,30,32).
What are the key properties of N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide?
N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide has a molecular weight of 569.70 g/mol, XLogP of 4.33, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-7-[5-[4-(4-methoxyphenyl)sulfonylbut-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide is sourced from PubChem (CID 123267126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).