About (4R)-4-(6-bromo-2-pyridinyl)-4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutyl]-2-methylbutane-2-sulfinamide
(4R)-4-(6-bromo-2-pyridinyl)-4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutyl]-2-methylbutane-2-sulfinamide (PubChem CID 162451428) has the molecular formula C21H37BrN2O2SSi
and a molecular weight of 489.60 g/mol. Its IUPAC name is (4R)-4-(6-bromo-2-pyridinyl)-4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutyl]-2-methylbutane-2-sulfinamide.
Molecular Properties
| Compound Name | (4R)-4-(6-bromo-2-pyridinyl)-4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutyl]-2-methylbutane-2-sulfinamide |
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| PubChem CID | 162451428 |
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| Molecular Formula | C21H37BrN2O2SSi |
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| Molecular Weight | 489.60 g/mol |
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| Exact Mass | 488.15 |
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| IUPAC Name | (4R)-4-(6-bromo-2-pyridinyl)-4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutyl]-2-methylbutane-2-sulfinamide |
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| SMILES | CC(C)(C[C@@H](c1cccc(Br)n1)C1CC(CO[Si](C)(C)C(C)(C)C)C1)S(N)=O |
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| InChI | InChI=1S/C21H37BrN2O2SSi/c1-20(2,3)28(6,7)26-14-15-11-16(12-15)17(13-21(4,5)27(23)25)18-9-8-10-19(22)24-18/h8-10,15-17H,11-14,23H2,1-7H3/t15?,16?,17-,27?/m1/s1 |
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| InChIKey | IEUVUPKDGVLHAJ-YSMJGSJXSA-N |
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| XLogP | 5.77 |
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| TPSA | 65.21 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 489.60 |
| LogP ≤ 5 | 5.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4R)-4-(6-bromo-2-pyridinyl)-4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutyl]-2-methylbutane-2-sulfinamide?
The IUPAC name of (4R)-4-(6-bromo-2-pyridinyl)-4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutyl]-2-methylbutane-2-sulfinamide (CID 162451428) is (4R)-4-(6-bromo-2-pyridinyl)-4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutyl]-2-methylbutane-2-sulfinamide.
What is the SMILES notation for (4R)-4-(6-bromo-2-pyridinyl)-4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutyl]-2-methylbutane-2-sulfinamide?
The canonical SMILES for (4R)-4-(6-bromo-2-pyridinyl)-4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutyl]-2-methylbutane-2-sulfinamide is CC(C)(C[C@@H](c1cccc(Br)n1)C1CC(CO[Si](C)(C)C(C)(C)C)C1)S(N)=O.
What is the InChIKey of (4R)-4-(6-bromo-2-pyridinyl)-4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutyl]-2-methylbutane-2-sulfinamide?
The InChIKey is IEUVUPKDGVLHAJ-YSMJGSJXSA-N. The full InChI is InChI=1S/C21H37BrN2O2SSi/c1-20(2,3)28(6,7)26-14-15-11-16(12-15)17(13-21(4,5)27(23)25)18-9-8-10-19(22)24-18/h8-10,15-17H,11-14,23H2,1-7H3/t15?,16?,17-,27?/m1/s1.
What are the key properties of (4R)-4-(6-bromo-2-pyridinyl)-4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutyl]-2-methylbutane-2-sulfinamide?
(4R)-4-(6-bromo-2-pyridinyl)-4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutyl]-2-methylbutane-2-sulfinamide has a molecular weight of 489.60 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(6-bromo-2-pyridinyl)-4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutyl]-2-methylbutane-2-sulfinamide is sourced from PubChem (CID 162451428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).