About (E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide
(E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide (PubChem CID 18704894) has the molecular formula C27H23F3N4O6S
and a molecular weight of 588.56 g/mol. Its IUPAC name is (E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide.
Molecular Properties
| Compound Name | (E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide |
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| PubChem CID | 18704894 |
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| Molecular Formula | C27H23F3N4O6S |
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| Molecular Weight | 588.56 g/mol |
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| Exact Mass | 588.13 |
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| IUPAC Name | (E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide |
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| SMILES | COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ccc(C(F)(F)F)nc2)nc1OCCO |
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| InChI | InChI=1S/C27H23F3N4O6S/c1-38-20-9-5-6-10-21(20)40-23-25(34-41(36,37)16-13-18-7-3-2-4-8-18)32-24(33-26(23)39-15-14-35)19-11-12-22(31-17-19)27(28,29)30/h2-13,16-17,35H,14-15H2,1H3,(H,32,33,34)/b16-13+ |
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| InChIKey | FVEHUNPHOWRPDQ-DTQAZKPQSA-N |
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| XLogP | 5.14 |
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| TPSA | 132.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 588.56 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide (CID 18704894) is (E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ccc(C(F)(F)F)nc2)nc1OCCO.
What is the InChIKey of (E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide?
The InChIKey is FVEHUNPHOWRPDQ-DTQAZKPQSA-N. The full InChI is InChI=1S/C27H23F3N4O6S/c1-38-20-9-5-6-10-21(20)40-23-25(34-41(36,37)16-13-18-7-3-2-4-8-18)32-24(33-26(23)39-15-14-35)19-11-12-22(31-17-19)27(28,29)30/h2-13,16-17,35H,14-15H2,1H3,(H,32,33,34)/b16-13+.
What are the key properties of (E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide?
(E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide has a molecular weight of 588.56 g/mol, XLogP of 5.14, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide is sourced from PubChem (CID 18704894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).