About 3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]benzenesulfonamide
3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]benzenesulfonamide (PubChem CID 141288888) has the molecular formula C23H17F6N5O3S
and a molecular weight of 557.48 g/mol. Its IUPAC name is 3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | 3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]benzenesulfonamide |
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| PubChem CID | 141288888 |
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| Molecular Formula | C23H17F6N5O3S |
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| Molecular Weight | 557.48 g/mol |
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| Exact Mass | 557.10 |
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| IUPAC Name | 3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]benzenesulfonamide |
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| SMILES | CCOc1cc(-c2cc(C(F)(F)F)nc(-c3cc(-c4cccc(S(N)(=O)=O)c4)n[nH]3)n2)ccc1C(F)(F)F |
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| InChI | InChI=1S/C23H17F6N5O3S/c1-2-37-19-9-13(6-7-15(19)22(24,25)26)16-11-20(23(27,28)29)32-21(31-16)18-10-17(33-34-18)12-4-3-5-14(8-12)38(30,35)36/h3-11H,2H2,1H3,(H,33,34)(H2,30,35,36) |
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| InChIKey | CDPLYPPVIPTQSJ-UHFFFAOYSA-N |
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| XLogP | 5.28 |
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| TPSA | 123.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.48 |
| LogP ≤ 5 | 5.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]benzenesulfonamide (CID 141288888) is 3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]benzenesulfonamide is CCOc1cc(-c2cc(C(F)(F)F)nc(-c3cc(-c4cccc(S(N)(=O)=O)c4)n[nH]3)n2)ccc1C(F)(F)F.
What is the InChIKey of 3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]benzenesulfonamide?
The InChIKey is CDPLYPPVIPTQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N5O3S/c1-2-37-19-9-13(6-7-15(19)22(24,25)26)16-11-20(23(27,28)29)32-21(31-16)18-10-17(33-34-18)12-4-3-5-14(8-12)38(30,35)36/h3-11H,2H2,1H3,(H,33,34)(H2,30,35,36).
What are the key properties of 3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]benzenesulfonamide?
3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]benzenesulfonamide has a molecular weight of 557.48 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 141288888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).