About 2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2-methyl-2-propan-2-ylpentanoate
2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2-methyl-2-propan-2-ylpentanoate (PubChem CID 144692176) has the molecular formula C21H27F2N3O5S
and a molecular weight of 471.53 g/mol. Its IUPAC name is 2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2-methyl-2-propan-2-ylpentanoate.
Molecular Properties
| Compound Name | 2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2-methyl-2-propan-2-ylpentanoate |
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| PubChem CID | 144692176 |
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| Molecular Formula | C21H27F2N3O5S |
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| Molecular Weight | 471.53 g/mol |
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| Exact Mass | 471.16 |
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| IUPAC Name | 2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2-methyl-2-propan-2-ylpentanoate |
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| SMILES | CCCC(C)(C(=O)OCCNC(=O)C(F)(F)S(=O)(=O)/N=C(/C#N)c1ccccc1)C(C)C |
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| InChI | InChI=1S/C21H27F2N3O5S/c1-5-11-20(4,15(2)3)19(28)31-13-12-25-18(27)21(22,23)32(29,30)26-17(14-24)16-9-7-6-8-10-16/h6-10,15H,5,11-13H2,1-4H3,(H,25,27)/b26-17- |
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| InChIKey | ZYJZMJMPQIAPCQ-ONUIUJJFSA-N |
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| XLogP | 3.04 |
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| TPSA | 125.69 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 32 |
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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 | 471.53 |
| LogP ≤ 5 | 3.04 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2-methyl-2-propan-2-ylpentanoate?
The IUPAC name of 2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2-methyl-2-propan-2-ylpentanoate (CID 144692176) is 2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2-methyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2-methyl-2-propan-2-ylpentanoate?
The canonical SMILES for 2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2-methyl-2-propan-2-ylpentanoate is CCCC(C)(C(=O)OCCNC(=O)C(F)(F)S(=O)(=O)/N=C(/C#N)c1ccccc1)C(C)C.
What is the InChIKey of 2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2-methyl-2-propan-2-ylpentanoate?
The InChIKey is ZYJZMJMPQIAPCQ-ONUIUJJFSA-N. The full InChI is InChI=1S/C21H27F2N3O5S/c1-5-11-20(4,15(2)3)19(28)31-13-12-25-18(27)21(22,23)32(29,30)26-17(14-24)16-9-7-6-8-10-16/h6-10,15H,5,11-13H2,1-4H3,(H,25,27)/b26-17-.
What are the key properties of 2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2-methyl-2-propan-2-ylpentanoate?
2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2-methyl-2-propan-2-ylpentanoate has a molecular weight of 471.53 g/mol, XLogP of 3.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2-methyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 144692176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).