About (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
(4R)-N-(6-fluoro-2-pyridinyl)-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 135193621) has the molecular formula C25H23F4N3O4S
and a molecular weight of 537.54 g/mol. Its IUPAC name is (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.
Molecular Properties
| Compound Name | (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide |
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| PubChem CID | 135193621 |
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| Molecular Formula | C25H23F4N3O4S |
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| Molecular Weight | 537.54 g/mol |
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| Exact Mass | 537.13 |
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| IUPAC Name | (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide |
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| SMILES | O=S(=O)(Nc1cccc(F)n1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1N1CCOCC1 |
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| InChI | InChI=1S/C25H23F4N3O4S/c26-23-2-1-3-24(30-23)31-37(33,34)17-5-7-20-18(8-11-36-22(20)15-17)19-6-4-16(25(27,28)29)14-21(19)32-9-12-35-13-10-32/h1-7,14-15,18H,8-13H2,(H,30,31)/t18-/m1/s1 |
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| InChIKey | XYPYULMUTWWOKW-GOSISDBHSA-N |
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| XLogP | 4.79 |
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| TPSA | 80.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 537.54 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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 (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (CID 135193621) is (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1cccc(F)n1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1N1CCOCC1.
What is the InChIKey of (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is XYPYULMUTWWOKW-GOSISDBHSA-N. The full InChI is InChI=1S/C25H23F4N3O4S/c26-23-2-1-3-24(30-23)31-37(33,34)17-5-7-20-18(8-11-36-22(20)15-17)19-6-4-16(25(27,28)29)14-21(19)32-9-12-35-13-10-32/h1-7,14-15,18H,8-13H2,(H,30,31)/t18-/m1/s1.
What are the key properties of (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-N-(6-fluoro-2-pyridinyl)-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 537.54 g/mol, XLogP of 4.79, 5 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-morpholin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 135193621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).