About [(Z)-1-[[2-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]-5-imino-6,6-dimethyl-2-oxohept-3-en-3-yl]-methylazanium
[(Z)-1-[[2-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]-5-imino-6,6-dimethyl-2-oxohept-3-en-3-yl]-methylazanium (PubChem CID 143894487) has the molecular formula C20H29FN3O4S+
and a molecular weight of 426.53 g/mol. Its IUPAC name is [(Z)-1-[[2-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]-5-imino-6,6-dimethyl-2-oxohept-3-en-3-yl]-methylazanium.
Molecular Properties
| Compound Name | [(Z)-1-[[2-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]-5-imino-6,6-dimethyl-2-oxohept-3-en-3-yl]-methylazanium |
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| PubChem CID | 143894487 |
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| Molecular Formula | C20H29FN3O4S+ |
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| Molecular Weight | 426.53 g/mol |
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| Exact Mass | 426.19 |
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| IUPAC Name | [(Z)-1-[[2-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]-5-imino-6,6-dimethyl-2-oxohept-3-en-3-yl]-methylazanium |
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| SMILES | [H]/N=C(/C=C(\[NH2+]C)C(=O)CNC(=O)C(C)(C)S(=O)(=O)c1ccc(F)cc1)C(C)(C)C |
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| InChI | InChI=1S/C20H28FN3O4S/c1-19(2,3)17(22)11-15(23-6)16(25)12-24-18(26)20(4,5)29(27,28)14-9-7-13(21)8-10-14/h7-11,22-23H,12H2,1-6H3,(H,24,26)/p+1/b15-11-,22-17- |
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| InChIKey | CYBOCCZIYIHGQN-ALNLXFQPSA-O |
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| XLogP | 1.21 |
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| TPSA | 120.77 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 426.53 |
| LogP ≤ 5 | 1.21 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(Z)-1-[[2-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]-5-imino-6,6-dimethyl-2-oxohept-3-en-3-yl]-methylazanium?
The IUPAC name of [(Z)-1-[[2-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]-5-imino-6,6-dimethyl-2-oxohept-3-en-3-yl]-methylazanium (CID 143894487) is [(Z)-1-[[2-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]-5-imino-6,6-dimethyl-2-oxohept-3-en-3-yl]-methylazanium.
What is the SMILES notation for [(Z)-1-[[2-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]-5-imino-6,6-dimethyl-2-oxohept-3-en-3-yl]-methylazanium?
The canonical SMILES for [(Z)-1-[[2-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]-5-imino-6,6-dimethyl-2-oxohept-3-en-3-yl]-methylazanium is [H]/N=C(/C=C(\[NH2+]C)C(=O)CNC(=O)C(C)(C)S(=O)(=O)c1ccc(F)cc1)C(C)(C)C.
What is the InChIKey of [(Z)-1-[[2-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]-5-imino-6,6-dimethyl-2-oxohept-3-en-3-yl]-methylazanium?
The InChIKey is CYBOCCZIYIHGQN-ALNLXFQPSA-O. The full InChI is InChI=1S/C20H28FN3O4S/c1-19(2,3)17(22)11-15(23-6)16(25)12-24-18(26)20(4,5)29(27,28)14-9-7-13(21)8-10-14/h7-11,22-23H,12H2,1-6H3,(H,24,26)/p+1/b15-11-,22-17-.
What are the key properties of [(Z)-1-[[2-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]-5-imino-6,6-dimethyl-2-oxohept-3-en-3-yl]-methylazanium?
[(Z)-1-[[2-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]-5-imino-6,6-dimethyl-2-oxohept-3-en-3-yl]-methylazanium has a molecular weight of 426.53 g/mol, XLogP of 1.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[[2-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]-5-imino-6,6-dimethyl-2-oxohept-3-en-3-yl]-methylazanium is sourced from PubChem (CID 143894487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).