About N-[4-[[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide
N-[4-[[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide (PubChem CID 169172052) has the molecular formula C23H29N7O5S
and a molecular weight of 515.60 g/mol. Its IUPAC name is N-[4-[[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide.
Molecular Properties
| Compound Name | N-[4-[[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide |
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| PubChem CID | 169172052 |
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| Molecular Formula | C23H29N7O5S |
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| Molecular Weight | 515.60 g/mol |
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| Exact Mass | 515.20 |
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| IUPAC Name | N-[4-[[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide |
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| SMILES | CC(C)CC(C(=O)NO)C(=O)Nc1ccc(Cn2cc(CNS(=O)(=O)c3ccc(N)cc3)nn2)cc1 |
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| InChI | InChI=1S/C23H29N7O5S/c1-15(2)11-21(23(32)28-33)22(31)26-18-7-3-16(4-8-18)13-30-14-19(27-29-30)12-25-36(34,35)20-9-5-17(24)6-10-20/h3-10,14-15,21,25,33H,11-13,24H2,1-2H3,(H,26,31)(H,28,32) |
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| InChIKey | XWKPERFVVUBAOT-UHFFFAOYSA-N |
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| XLogP | 1.49 |
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| TPSA | 181.33 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.60 |
| LogP ≤ 5 | 1.49 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 N-[4-[[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide?
The IUPAC name of N-[4-[[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide (CID 169172052) is N-[4-[[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide.
What is the SMILES notation for N-[4-[[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide?
The canonical SMILES for N-[4-[[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide is CC(C)CC(C(=O)NO)C(=O)Nc1ccc(Cn2cc(CNS(=O)(=O)c3ccc(N)cc3)nn2)cc1.
What is the InChIKey of N-[4-[[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide?
The InChIKey is XWKPERFVVUBAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O5S/c1-15(2)11-21(23(32)28-33)22(31)26-18-7-3-16(4-8-18)13-30-14-19(27-29-30)12-25-36(34,35)20-9-5-17(24)6-10-20/h3-10,14-15,21,25,33H,11-13,24H2,1-2H3,(H,26,31)(H,28,32).
What are the key properties of N-[4-[[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide?
N-[4-[[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide has a molecular weight of 515.60 g/mol, XLogP of 1.49, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide is sourced from PubChem (CID 169172052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).