About 3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide (PubChem CID 118050417) has the molecular formula C18H21FN2O6S
and a molecular weight of 412.44 g/mol. Its IUPAC name is 3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide.
Molecular Properties
| Compound Name | 3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide |
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| PubChem CID | 118050417 |
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| Molecular Formula | C18H21FN2O6S |
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| Molecular Weight | 412.44 g/mol |
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| Exact Mass | 412.11 |
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| IUPAC Name | 3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide |
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| SMILES | CC(CC1CN(c2ccc(C#CCCF)cc2)C(=O)O1)(C(=O)NO)S(C)(=O)=O |
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| InChI | InChI=1S/C18H21FN2O6S/c1-18(16(22)20-24,28(2,25)26)11-15-12-21(17(23)27-15)14-8-6-13(7-9-14)5-3-4-10-19/h6-9,15,24H,4,10-12H2,1-2H3,(H,20,22) |
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| InChIKey | KDIBQTMSMUOWGM-UHFFFAOYSA-N |
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| XLogP | 1.42 |
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| TPSA | 113.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 28 |
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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 | 412.44 |
| LogP ≤ 5 | 1.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
The IUPAC name of 3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide (CID 118050417) is 3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for 3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
The canonical SMILES for 3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide is CC(CC1CN(c2ccc(C#CCCF)cc2)C(=O)O1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of 3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
The InChIKey is KDIBQTMSMUOWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O6S/c1-18(16(22)20-24,28(2,25)26)11-15-12-21(17(23)27-15)14-8-6-13(7-9-14)5-3-4-10-19/h6-9,15,24H,4,10-12H2,1-2H3,(H,20,22).
What are the key properties of 3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide has a molecular weight of 412.44 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 118050417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).