About N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide
N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide (PubChem CID 126668983) has the molecular formula C26H24F4N2O4S
and a molecular weight of 536.55 g/mol. Its IUPAC name is N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide.
Molecular Properties
| Compound Name | N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide |
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| PubChem CID | 126668983 |
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| Molecular Formula | C26H24F4N2O4S |
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| Molecular Weight | 536.55 g/mol |
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| Exact Mass | 536.14 |
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| IUPAC Name | N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide |
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| SMILES | O=S(Nc1cccc(F)n1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1OC1CCOCC1 |
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| InChI | InChI=1S/C26H24F4N2O4S/c27-24-2-1-3-25(31-24)32-37(33)18-5-7-20-19(10-13-35-22(20)15-18)21-6-4-16(26(28,29)30)14-23(21)36-17-8-11-34-12-9-17/h1-7,14-15,17,19H,8-13H2,(H,31,32) |
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| InChIKey | SXEAKLNTPYPLKR-UHFFFAOYSA-N |
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| XLogP | 5.85 |
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| TPSA | 69.68 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 536.55 |
| LogP ≤ 5 | 5.85 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide?
The IUPAC name of N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide (CID 126668983) is N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide.
What is the SMILES notation for N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide?
The canonical SMILES for N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide is O=S(Nc1cccc(F)n1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1OC1CCOCC1.
What is the InChIKey of N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide?
The InChIKey is SXEAKLNTPYPLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N2O4S/c27-24-2-1-3-25(31-24)32-37(33)18-5-7-20-19(10-13-35-22(20)15-18)21-6-4-16(26(28,29)30)14-23(21)36-17-8-11-34-12-9-17/h1-7,14-15,17,19H,8-13H2,(H,31,32).
What are the key properties of N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide?
N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide has a molecular weight of 536.55 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide is sourced from PubChem (CID 126668983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).