About (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
(4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126649757) has the molecular formula C24H22F4N2O5S
and a molecular weight of 526.51 g/mol. Its IUPAC name is (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.
Molecular Properties
| Compound Name | (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide |
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| PubChem CID | 126649757 |
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| Molecular Formula | C24H22F4N2O5S |
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| Molecular Weight | 526.51 g/mol |
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| Exact Mass | 526.12 |
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| IUPAC Name | (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide |
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| SMILES | COCCOc1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3cccc(F)n3)ccc21 |
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| InChI | InChI=1S/C24H22F4N2O5S/c1-33-11-12-35-20-13-15(24(26,27)28)5-7-18(20)17-9-10-34-21-14-16(6-8-19(17)21)36(31,32)30-23-4-2-3-22(25)29-23/h2-8,13-14,17H,9-12H2,1H3,(H,29,30)/t17-/m1/s1 |
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| InChIKey | HMJBMVLUVMPFLP-QGZVFWFLSA-N |
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| XLogP | 4.98 |
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| TPSA | 86.75 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 526.51 |
| LogP ≤ 5 | 4.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126649757) is (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is COCCOc1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3cccc(F)n3)ccc21.
What is the InChIKey of (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is HMJBMVLUVMPFLP-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H22F4N2O5S/c1-33-11-12-35-20-13-15(24(26,27)28)5-7-18(20)17-9-10-34-21-14-16(6-8-19(17)21)36(31,32)30-23-4-2-3-22(25)29-23/h2-8,13-14,17H,9-12H2,1H3,(H,29,30)/t17-/m1/s1.
What are the key properties of (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 526.51 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126649757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).