About 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxypropanamide
2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxypropanamide (PubChem CID 23505558) has the molecular formula C23H26ClN3O6S
and a molecular weight of 508.00 g/mol. Its IUPAC name is 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxypropanamide.
Molecular Properties
| Compound Name | 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxypropanamide |
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| PubChem CID | 23505558 |
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| Molecular Formula | C23H26ClN3O6S |
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| Molecular Weight | 508.00 g/mol |
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| Exact Mass | 507.12 |
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| IUPAC Name | 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxypropanamide |
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| SMILES | CCCCN1CC(=O)N(CC(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)NO)C1=O |
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| InChI | InChI=1S/C23H26ClN3O6S/c1-2-3-12-26-14-21(28)27(23(26)30)13-18(22(29)25-31)15-34(32,33)20-10-6-17(7-11-20)16-4-8-19(24)9-5-16/h4-11,18,31H,2-3,12-15H2,1H3,(H,25,29) |
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| InChIKey | JAYYNTPKNALULE-UHFFFAOYSA-N |
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| XLogP | 2.97 |
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| TPSA | 124.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.00 |
| LogP ≤ 5 | 2.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxypropanamide?
The IUPAC name of 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxypropanamide (CID 23505558) is 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxypropanamide.
What is the SMILES notation for 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxypropanamide?
The canonical SMILES for 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxypropanamide is CCCCN1CC(=O)N(CC(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)NO)C1=O.
What is the InChIKey of 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxypropanamide?
The InChIKey is JAYYNTPKNALULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O6S/c1-2-3-12-26-14-21(28)27(23(26)30)13-18(22(29)25-31)15-34(32,33)20-10-6-17(7-11-20)16-4-8-19(24)9-5-16/h4-11,18,31H,2-3,12-15H2,1H3,(H,25,29).
What are the key properties of 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxypropanamide?
2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxypropanamide has a molecular weight of 508.00 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxypropanamide is sourced from PubChem (CID 23505558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).