About (E)-3-[4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
(E)-3-[4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid (PubChem CID 23106442) has the molecular formula C26H25F3N2O5S
and a molecular weight of 534.56 g/mol. Its IUPAC name is (E)-3-[4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid |
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| PubChem CID | 23106442 |
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| Molecular Formula | C26H25F3N2O5S |
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| Molecular Weight | 534.56 g/mol |
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| Exact Mass | 534.14 |
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| IUPAC Name | (E)-3-[4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid |
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| SMILES | CC(C)CN(c1ccc(C(F)(F)F)cc1OCc1ccc(/C=C/C(=O)O)cc1)S(=O)(=O)c1ccccn1 |
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| InChI | InChI=1S/C26H25F3N2O5S/c1-18(2)16-31(37(34,35)24-5-3-4-14-30-24)22-12-11-21(26(27,28)29)15-23(22)36-17-20-8-6-19(7-9-20)10-13-25(32)33/h3-15,18H,16-17H2,1-2H3,(H,32,33)/b13-10+ |
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| InChIKey | POUBSLPBNFGQAO-JLHYYAGUSA-N |
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| XLogP | 5.63 |
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| TPSA | 96.80 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.56 |
| LogP ≤ 5 | 5.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid (CID 23106442) is (E)-3-[4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid is CC(C)CN(c1ccc(C(F)(F)F)cc1OCc1ccc(/C=C/C(=O)O)cc1)S(=O)(=O)c1ccccn1.
What is the InChIKey of (E)-3-[4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The InChIKey is POUBSLPBNFGQAO-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H25F3N2O5S/c1-18(2)16-31(37(34,35)24-5-3-4-14-30-24)22-12-11-21(26(27,28)29)15-23(22)36-17-20-8-6-19(7-9-20)10-13-25(32)33/h3-15,18H,16-17H2,1-2H3,(H,32,33)/b13-10+.
What are the key properties of (E)-3-[4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid has a molecular weight of 534.56 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 23106442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).