About N-[(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanophenoxy)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide
N-[(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanophenoxy)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide (PubChem CID 24744875) has the molecular formula C25H31N3O6SSi
and a molecular weight of 529.69 g/mol. Its IUPAC name is N-[(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanophenoxy)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanophenoxy)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide |
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| PubChem CID | 24744875 |
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| Molecular Formula | C25H31N3O6SSi |
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| Molecular Weight | 529.69 g/mol |
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| Exact Mass | 529.17 |
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| IUPAC Name | N-[(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanophenoxy)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide |
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| SMILES | C#C[C@@](C)(Oc1ccc(C#N)cc1)[C@@H](CO[Si](C)(C)C(C)(C)C)NS(=O)(=O)c1ccccc1[N+](=O)[O-] |
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| InChI | InChI=1S/C25H31N3O6SSi/c1-8-25(5,34-20-15-13-19(17-26)14-16-20)23(18-33-36(6,7)24(2,3)4)27-35(31,32)22-12-10-9-11-21(22)28(29)30/h1,9-16,23,27H,18H2,2-7H3/t23-,25-/m1/s1 |
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| InChIKey | QWKZSIKAWOWYJW-ILBGXUMGSA-N |
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| XLogP | 4.61 |
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| TPSA | 131.56 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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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 | 529.69 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanophenoxy)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanophenoxy)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide (CID 24744875) is N-[(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanophenoxy)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanophenoxy)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanophenoxy)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide is C#C[C@@](C)(Oc1ccc(C#N)cc1)[C@@H](CO[Si](C)(C)C(C)(C)C)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanophenoxy)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide?
The InChIKey is QWKZSIKAWOWYJW-ILBGXUMGSA-N. The full InChI is InChI=1S/C25H31N3O6SSi/c1-8-25(5,34-20-15-13-19(17-26)14-16-20)23(18-33-36(6,7)24(2,3)4)27-35(31,32)22-12-10-9-11-21(22)28(29)30/h1,9-16,23,27H,18H2,2-7H3/t23-,25-/m1/s1.
What are the key properties of N-[(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanophenoxy)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide?
N-[(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanophenoxy)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide has a molecular weight of 529.69 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanophenoxy)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 24744875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).