About N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenesulfonamide
N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 162668871) has the molecular formula C23H32F3N3O5S
and a molecular weight of 519.59 g/mol. Its IUPAC name is N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenesulfonamide.
Molecular Properties
| Compound Name | N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenesulfonamide |
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| PubChem CID | 162668871 |
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| Molecular Formula | C23H32F3N3O5S |
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| Molecular Weight | 519.59 g/mol |
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| Exact Mass | 519.20 |
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| IUPAC Name | N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenesulfonamide |
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| SMILES | CC(C)(O)COc1ccc(C(F)(F)F)cc1S(=O)(=O)Nc1cc(C(C)(C)C)nn1C[C@H]1CCCO1 |
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| InChI | InChI=1S/C23H32F3N3O5S/c1-21(2,3)19-12-20(29(27-19)13-16-7-6-10-33-16)28-35(31,32)18-11-15(23(24,25)26)8-9-17(18)34-14-22(4,5)30/h8-9,11-12,16,28,30H,6-7,10,13-14H2,1-5H3/t16-/m1/s1 |
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| InChIKey | QAOVGLBITMBPGL-MRXNPFEDSA-N |
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| XLogP | 4.33 |
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| TPSA | 102.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.59 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenesulfonamide (CID 162668871) is N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenesulfonamide is CC(C)(O)COc1ccc(C(F)(F)F)cc1S(=O)(=O)Nc1cc(C(C)(C)C)nn1C[C@H]1CCCO1.
What is the InChIKey of N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QAOVGLBITMBPGL-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H32F3N3O5S/c1-21(2,3)19-12-20(29(27-19)13-16-7-6-10-33-16)28-35(31,32)18-11-15(23(24,25)26)8-9-17(18)34-14-22(4,5)30/h8-9,11-12,16,28,30H,6-7,10,13-14H2,1-5H3/t16-/m1/s1.
What are the key properties of N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenesulfonamide?
N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 519.59 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 162668871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).