About 2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid
2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid (PubChem CID 146224608) has the molecular formula C28H29FN2O6S
and a molecular weight of 540.61 g/mol. Its IUPAC name is 2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid.
Molecular Properties
| Compound Name | 2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid |
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| PubChem CID | 146224608 |
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| Molecular Formula | C28H29FN2O6S |
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| Molecular Weight | 540.61 g/mol |
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| Exact Mass | 540.17 |
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| IUPAC Name | 2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid |
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| SMILES | CC(C)C(COc1ccc(-c2cc3ccccc3o2)c(F)c1)Nc1ccc(C(=O)NCCS(=O)(=O)O)cc1 |
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| InChI | InChI=1S/C28H29FN2O6S/c1-18(2)25(31-21-9-7-19(8-10-21)28(32)30-13-14-38(33,34)35)17-36-22-11-12-23(24(29)16-22)27-15-20-5-3-4-6-26(20)37-27/h3-12,15-16,18,25,31H,13-14,17H2,1-2H3,(H,30,32)(H,33,34,35) |
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| InChIKey | MWYPVUJNCVHZLP-UHFFFAOYSA-N |
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| XLogP | 5.37 |
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| TPSA | 117.87 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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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 | 540.61 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid (CID 146224608) is 2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid is CC(C)C(COc1ccc(-c2cc3ccccc3o2)c(F)c1)Nc1ccc(C(=O)NCCS(=O)(=O)O)cc1.
What is the InChIKey of 2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid?
The InChIKey is MWYPVUJNCVHZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O6S/c1-18(2)25(31-21-9-7-19(8-10-21)28(32)30-13-14-38(33,34)35)17-36-22-11-12-23(24(29)16-22)27-15-20-5-3-4-6-26(20)37-27/h3-12,15-16,18,25,31H,13-14,17H2,1-2H3,(H,30,32)(H,33,34,35).
What are the key properties of 2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid?
2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid has a molecular weight of 540.61 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 146224608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).