About N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 71211717) has the molecular formula C32H34F3NO5S
and a molecular weight of 601.69 g/mol. Its IUPAC name is N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.
Molecular Properties
| Compound Name | N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide |
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| PubChem CID | 71211717 |
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| Molecular Formula | C32H34F3NO5S |
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| Molecular Weight | 601.69 g/mol |
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| Exact Mass | 601.21 |
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| IUPAC Name | N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide |
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| SMILES | CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)C(=O)O1 |
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| InChI | InChI=1S/C32H34F3NO5S/c1-3-18-31(19-17-22-9-6-5-7-10-22)21-28(37)29(30(38)41-31)27(4-2)23-11-8-12-25(20-23)36-42(39,40)26-15-13-24(14-16-26)32(33,34)35/h5-16,20,27,36-37H,3-4,17-19,21H2,1-2H3/t27-,31-/m1/s1 |
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| InChIKey | PVTHATWGEOFIFT-DLFZDVPBSA-N |
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| XLogP | 7.93 |
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| TPSA | 92.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 601.69 |
| LogP ≤ 5 | 7.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 71211717) is N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)C(=O)O1.
What is the InChIKey of N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PVTHATWGEOFIFT-DLFZDVPBSA-N. The full InChI is InChI=1S/C32H34F3NO5S/c1-3-18-31(19-17-22-9-6-5-7-10-22)21-28(37)29(30(38)41-31)27(4-2)23-11-8-12-25(20-23)36-42(39,40)26-15-13-24(14-16-26)32(33,34)35/h5-16,20,27,36-37H,3-4,17-19,21H2,1-2H3/t27-,31-/m1/s1.
What are the key properties of N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 601.69 g/mol, XLogP of 7.93, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71211717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).