About (R)-N-[(1R)-1-[4-chloro-2-fluoro-3-[4-(hydroxyiminomethyl)phenoxy]phenyl]propyl]-2-methylpropane-2-sulfinamide
(R)-N-[(1R)-1-[4-chloro-2-fluoro-3-[4-(hydroxyiminomethyl)phenoxy]phenyl]propyl]-2-methylpropane-2-sulfinamide (PubChem CID 131741265) has the molecular formula C20H24ClFN2O3S
and a molecular weight of 426.94 g/mol. Its IUPAC name is (R)-N-[(1R)-1-[4-chloro-2-fluoro-3-[4-(hydroxyiminomethyl)phenoxy]phenyl]propyl]-2-methylpropane-2-sulfinamide.
Molecular Properties
| Compound Name | (R)-N-[(1R)-1-[4-chloro-2-fluoro-3-[4-(hydroxyiminomethyl)phenoxy]phenyl]propyl]-2-methylpropane-2-sulfinamide |
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| PubChem CID | 131741265 |
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| Molecular Formula | C20H24ClFN2O3S |
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| Molecular Weight | 426.94 g/mol |
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| Exact Mass | 426.12 |
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| IUPAC Name | (R)-N-[(1R)-1-[4-chloro-2-fluoro-3-[4-(hydroxyiminomethyl)phenoxy]phenyl]propyl]-2-methylpropane-2-sulfinamide |
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| SMILES | CC[C@@H](N[S@](=O)C(C)(C)C)c1ccc(Cl)c(Oc2ccc(C=NO)cc2)c1F |
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| InChI | InChI=1S/C20H24ClFN2O3S/c1-5-17(24-28(26)20(2,3)4)15-10-11-16(21)19(18(15)22)27-14-8-6-13(7-9-14)12-23-25/h6-12,17,24-25H,5H2,1-4H3/t17-,28-/m1/s1 |
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| InChIKey | WQCQFWABFOPCHF-JYRCXFKTSA-N |
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| XLogP | 5.58 |
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| TPSA | 70.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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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 | 426.94 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (R)-N-[(1R)-1-[4-chloro-2-fluoro-3-[4-(hydroxyiminomethyl)phenoxy]phenyl]propyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1R)-1-[4-chloro-2-fluoro-3-[4-(hydroxyiminomethyl)phenoxy]phenyl]propyl]-2-methylpropane-2-sulfinamide (CID 131741265) is (R)-N-[(1R)-1-[4-chloro-2-fluoro-3-[4-(hydroxyiminomethyl)phenoxy]phenyl]propyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1R)-1-[4-chloro-2-fluoro-3-[4-(hydroxyiminomethyl)phenoxy]phenyl]propyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1R)-1-[4-chloro-2-fluoro-3-[4-(hydroxyiminomethyl)phenoxy]phenyl]propyl]-2-methylpropane-2-sulfinamide is CC[C@@H](N[S@](=O)C(C)(C)C)c1ccc(Cl)c(Oc2ccc(C=NO)cc2)c1F.
What is the InChIKey of (R)-N-[(1R)-1-[4-chloro-2-fluoro-3-[4-(hydroxyiminomethyl)phenoxy]phenyl]propyl]-2-methylpropane-2-sulfinamide?
The InChIKey is WQCQFWABFOPCHF-JYRCXFKTSA-N. The full InChI is InChI=1S/C20H24ClFN2O3S/c1-5-17(24-28(26)20(2,3)4)15-10-11-16(21)19(18(15)22)27-14-8-6-13(7-9-14)12-23-25/h6-12,17,24-25H,5H2,1-4H3/t17-,28-/m1/s1.
What are the key properties of (R)-N-[(1R)-1-[4-chloro-2-fluoro-3-[4-(hydroxyiminomethyl)phenoxy]phenyl]propyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1R)-1-[4-chloro-2-fluoro-3-[4-(hydroxyiminomethyl)phenoxy]phenyl]propyl]-2-methylpropane-2-sulfinamide has a molecular weight of 426.94 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1R)-1-[4-chloro-2-fluoro-3-[4-(hydroxyiminomethyl)phenoxy]phenyl]propyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 131741265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).