About N-[(2S,4R)-4-benzyl-2-hydroxy-5-[4-(hydroxymethyl)piperidin-1-yl]-5-oxopentyl]-4-nitrobenzenesulfonamide
N-[(2S,4R)-4-benzyl-2-hydroxy-5-[4-(hydroxymethyl)piperidin-1-yl]-5-oxopentyl]-4-nitrobenzenesulfonamide (PubChem CID 90154011) has the molecular formula C24H31N3O7S
and a molecular weight of 505.59 g/mol. Its IUPAC name is N-[(2S,4R)-4-benzyl-2-hydroxy-5-[4-(hydroxymethyl)piperidin-1-yl]-5-oxopentyl]-4-nitrobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[(2S,4R)-4-benzyl-2-hydroxy-5-[4-(hydroxymethyl)piperidin-1-yl]-5-oxopentyl]-4-nitrobenzenesulfonamide |
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| PubChem CID | 90154011 |
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| Molecular Formula | C24H31N3O7S |
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| Molecular Weight | 505.59 g/mol |
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| Exact Mass | 505.19 |
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| IUPAC Name | N-[(2S,4R)-4-benzyl-2-hydroxy-5-[4-(hydroxymethyl)piperidin-1-yl]-5-oxopentyl]-4-nitrobenzenesulfonamide |
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| SMILES | O=C([C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCC(CO)CC1 |
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| InChI | InChI=1S/C24H31N3O7S/c28-17-19-10-12-26(13-11-19)24(30)20(14-18-4-2-1-3-5-18)15-22(29)16-25-35(33,34)23-8-6-21(7-9-23)27(31)32/h1-9,19-20,22,25,28-29H,10-17H2/t20-,22+/m1/s1 |
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| InChIKey | CBHBZQGVJBBUBS-IRLDBZIGSA-N |
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| XLogP | 1.71 |
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| TPSA | 150.08 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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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 | 505.59 |
| LogP ≤ 5 | 1.71 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', '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-[(2S,4R)-4-benzyl-2-hydroxy-5-[4-(hydroxymethyl)piperidin-1-yl]-5-oxopentyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2S,4R)-4-benzyl-2-hydroxy-5-[4-(hydroxymethyl)piperidin-1-yl]-5-oxopentyl]-4-nitrobenzenesulfonamide (CID 90154011) is N-[(2S,4R)-4-benzyl-2-hydroxy-5-[4-(hydroxymethyl)piperidin-1-yl]-5-oxopentyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2S,4R)-4-benzyl-2-hydroxy-5-[4-(hydroxymethyl)piperidin-1-yl]-5-oxopentyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2S,4R)-4-benzyl-2-hydroxy-5-[4-(hydroxymethyl)piperidin-1-yl]-5-oxopentyl]-4-nitrobenzenesulfonamide is O=C([C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCC(CO)CC1.
What is the InChIKey of N-[(2S,4R)-4-benzyl-2-hydroxy-5-[4-(hydroxymethyl)piperidin-1-yl]-5-oxopentyl]-4-nitrobenzenesulfonamide?
The InChIKey is CBHBZQGVJBBUBS-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H31N3O7S/c28-17-19-10-12-26(13-11-19)24(30)20(14-18-4-2-1-3-5-18)15-22(29)16-25-35(33,34)23-8-6-21(7-9-23)27(31)32/h1-9,19-20,22,25,28-29H,10-17H2/t20-,22+/m1/s1.
What are the key properties of N-[(2S,4R)-4-benzyl-2-hydroxy-5-[4-(hydroxymethyl)piperidin-1-yl]-5-oxopentyl]-4-nitrobenzenesulfonamide?
N-[(2S,4R)-4-benzyl-2-hydroxy-5-[4-(hydroxymethyl)piperidin-1-yl]-5-oxopentyl]-4-nitrobenzenesulfonamide has a molecular weight of 505.59 g/mol, XLogP of 1.71, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-4-benzyl-2-hydroxy-5-[4-(hydroxymethyl)piperidin-1-yl]-5-oxopentyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 90154011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).