About 4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide
4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide (PubChem CID 10279637) has the molecular formula C22H24N4O7S2
and a molecular weight of 520.59 g/mol. Its IUPAC name is 4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide.
Molecular Properties
| Compound Name | 4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide |
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| PubChem CID | 10279637 |
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| Molecular Formula | C22H24N4O7S2 |
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| Molecular Weight | 520.59 g/mol |
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| Exact Mass | 520.11 |
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| IUPAC Name | 4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide |
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| SMILES | CN(C(CSCn1ccc(=O)[nH]c1=O)CC(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1 |
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| InChI | InChI=1S/C22H24N4O7S2/c1-25(16(13-21(28)24-30)14-34-15-26-12-11-20(27)23-22(26)29)35(31,32)19-9-7-18(8-10-19)33-17-5-3-2-4-6-17/h2-12,16,30H,13-15H2,1H3,(H,24,28)(H,23,27,29) |
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| InChIKey | NMZDRVNHAZRHBA-UHFFFAOYSA-N |
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| XLogP | 1.60 |
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| TPSA | 150.80 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.59 |
| LogP ≤ 5 | 1.60 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', '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 4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide?
The IUPAC name of 4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide (CID 10279637) is 4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide.
What is the SMILES notation for 4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide?
The canonical SMILES for 4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide is CN(C(CSCn1ccc(=O)[nH]c1=O)CC(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide?
The InChIKey is NMZDRVNHAZRHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O7S2/c1-25(16(13-21(28)24-30)14-34-15-26-12-11-20(27)23-22(26)29)35(31,32)19-9-7-18(8-10-19)33-17-5-3-2-4-6-17/h2-12,16,30H,13-15H2,1H3,(H,24,28)(H,23,27,29).
What are the key properties of 4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide?
4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide has a molecular weight of 520.59 g/mol, XLogP of 1.60, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide is sourced from PubChem (CID 10279637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).