About [3-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid
[3-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid (PubChem CID 53372825) has the molecular formula C27H26BFN2O6S
and a molecular weight of 536.39 g/mol. Its IUPAC name is [3-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid.
Molecular Properties
| Compound Name | [3-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid |
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| PubChem CID | 53372825 |
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| Molecular Formula | C27H26BFN2O6S |
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| Molecular Weight | 536.39 g/mol |
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| Exact Mass | 536.16 |
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| IUPAC Name | [3-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid |
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| SMILES | CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3cccc(B(O)O)c3)S(C)(=O)=O)c(C3CC3)cc12 |
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| InChI | InChI=1S/C27H26BFN2O6S/c1-30-27(32)25-22-13-21(17-6-7-17)23(14-24(22)37-26(25)18-8-10-20(29)11-9-18)31(38(2,35)36)15-16-4-3-5-19(12-16)28(33)34/h3-5,8-14,17,33-34H,6-7,15H2,1-2H3,(H,30,32) |
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| InChIKey | CQLNBWIRHOHQQN-UHFFFAOYSA-N |
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| XLogP | 3.12 |
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| TPSA | 120.08 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.39 |
| LogP ≤ 5 | 3.12 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid (CID 53372825) is [3-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3cccc(B(O)O)c3)S(C)(=O)=O)c(C3CC3)cc12.
What is the InChIKey of [3-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid?
The InChIKey is CQLNBWIRHOHQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BFN2O6S/c1-30-27(32)25-22-13-21(17-6-7-17)23(14-24(22)37-26(25)18-8-10-20(29)11-9-18)31(38(2,35)36)15-16-4-3-5-19(12-16)28(33)34/h3-5,8-14,17,33-34H,6-7,15H2,1-2H3,(H,30,32).
What are the key properties of [3-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid?
[3-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid has a molecular weight of 536.39 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid is sourced from PubChem (CID 53372825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).