About N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide
N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide (PubChem CID 5288596) has the molecular formula C29H42N4O6S
and a molecular weight of 574.74 g/mol. Its IUPAC name is N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide.
Molecular Properties
| Compound Name | N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide |
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| PubChem CID | 5288596 |
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| Molecular Formula | C29H42N4O6S |
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| Molecular Weight | 574.74 g/mol |
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| Exact Mass | 574.28 |
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| IUPAC Name | N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide |
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| SMILES | CCCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@@H](C(=O)NO)C(C)C)cc2)cc1 |
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| InChI | InChI=1S/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/t27-/m1/s1 |
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| InChIKey | YJNCFXPJICILOK-HHHXNRCGSA-N |
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| XLogP | 3.52 |
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| TPSA | 128.28 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 574.74 |
| LogP ≤ 5 | 3.52 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide?
The IUPAC name of N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide (CID 5288596) is N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide.
What is the SMILES notation for N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide?
The canonical SMILES for N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@@H](C(=O)NO)C(C)C)cc2)cc1.
What is the InChIKey of N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide?
The InChIKey is YJNCFXPJICILOK-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/t27-/m1/s1.
What are the key properties of N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide?
N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide has a molecular weight of 574.74 g/mol, XLogP of 3.52, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide is sourced from PubChem (CID 5288596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).