About (R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide
(R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 156855420) has the molecular formula C22H24BrClFNO2S
and a molecular weight of 500.86 g/mol. Its IUPAC name is (R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide.
Molecular Properties
| Compound Name | (R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide |
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| PubChem CID | 156855420 |
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| Molecular Formula | C22H24BrClFNO2S |
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| Molecular Weight | 500.86 g/mol |
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| Exact Mass | 499.04 |
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| IUPAC Name | (R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide |
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| SMILES | C=CCC(N[S@](=O)C(C)(C)C)[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)O1 |
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| InChI | InChI=1S/C22H24BrClFNO2S/c1-5-9-18(26-29(27)21(2,3)4)22(14-10-7-6-8-11-14)13-15-17(28-22)12-16(25)20(24)19(15)23/h5-8,10-12,18,26H,1,9,13H2,2-4H3/t18?,22-,29+/m0/s1 |
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| InChIKey | WLAXKFOVLFLRCM-LCFIXSODSA-N |
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| XLogP | 6.07 |
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| TPSA | 38.33 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.86 |
| LogP ≤ 5 | 6.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide (CID 156855420) is (R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide is C=CCC(N[S@](=O)C(C)(C)C)[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)O1.
What is the InChIKey of (R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide?
The InChIKey is WLAXKFOVLFLRCM-LCFIXSODSA-N. The full InChI is InChI=1S/C22H24BrClFNO2S/c1-5-9-18(26-29(27)21(2,3)4)22(14-10-7-6-8-11-14)13-15-17(28-22)12-16(25)20(24)19(15)23/h5-8,10-12,18,26H,1,9,13H2,2-4H3/t18?,22-,29+/m0/s1.
What are the key properties of (R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide?
(R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 500.86 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 156855420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).