About N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 69261435) has the molecular formula C20H35ClFNO3SSi
and a molecular weight of 452.11 g/mol. Its IUPAC name is N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide.
Molecular Properties
| Compound Name | N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide |
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| PubChem CID | 69261435 |
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| Molecular Formula | C20H35ClFNO3SSi |
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| Molecular Weight | 452.11 g/mol |
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| Exact Mass | 451.18 |
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| IUPAC Name | N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide |
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| SMILES | C[C@H](NS(=O)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(O)c1cc(F)cc(Cl)c1 |
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| InChI | InChI=1S/C20H35ClFNO3SSi/c1-13(23-27(25)19(2,3)4)18(26-28(8,9)20(5,6)7)17(24)14-10-15(21)12-16(22)11-14/h10-13,17-18,23-24H,1-9H3/t13-,17?,18-,27?/m0/s1 |
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| InChIKey | KHQZHAXICNAGKX-QSXKGCSTSA-N |
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| XLogP | 5.34 |
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| TPSA | 58.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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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 | 452.11 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide (CID 69261435) is N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide is C[C@H](NS(=O)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(O)c1cc(F)cc(Cl)c1.
What is the InChIKey of N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is KHQZHAXICNAGKX-QSXKGCSTSA-N. The full InChI is InChI=1S/C20H35ClFNO3SSi/c1-13(23-27(25)19(2,3)4)18(26-28(8,9)20(5,6)7)17(24)14-10-15(21)12-16(22)11-14/h10-13,17-18,23-24H,1-9H3/t13-,17?,18-,27?/m0/s1.
What are the key properties of N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 452.11 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 69261435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).