About 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloro-N-methylimidazole-4-carboxamide
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloro-N-methylimidazole-4-carboxamide (PubChem CID 10100739) has the molecular formula C25H23BrClF3N4O4S
and a molecular weight of 647.90 g/mol. Its IUPAC name is 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloro-N-methylimidazole-4-carboxamide.
Molecular Properties
| Compound Name | 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloro-N-methylimidazole-4-carboxamide |
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| PubChem CID | 10100739 |
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| Molecular Formula | C25H23BrClF3N4O4S |
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| Molecular Weight | 647.90 g/mol |
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| Exact Mass | 646.03 |
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| IUPAC Name | 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloro-N-methylimidazole-4-carboxamide |
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| SMILES | CCCCc1nc(Cl)c(C(=O)NC)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1 |
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| InChI | InChI=1S/C25H23BrClF3N4O4S/c1-3-4-9-19-32-23(27)21(24(35)31-2)34(19)13-14-10-11-18-16(12-14)20(26)22(38-18)15-7-5-6-8-17(15)33-39(36,37)25(28,29)30/h5-8,10-12,33H,3-4,9,13H2,1-2H3,(H,31,35) |
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| InChIKey | MSZUAHGMPOWSGP-UHFFFAOYSA-N |
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| XLogP | 6.72 |
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| TPSA | 106.23 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 647.90 |
| LogP ≤ 5 | 6.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloro-N-methylimidazole-4-carboxamide?
The IUPAC name of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloro-N-methylimidazole-4-carboxamide (CID 10100739) is 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloro-N-methylimidazole-4-carboxamide.
What is the SMILES notation for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloro-N-methylimidazole-4-carboxamide?
The canonical SMILES for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloro-N-methylimidazole-4-carboxamide is CCCCc1nc(Cl)c(C(=O)NC)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1.
What is the InChIKey of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloro-N-methylimidazole-4-carboxamide?
The InChIKey is MSZUAHGMPOWSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClF3N4O4S/c1-3-4-9-19-32-23(27)21(24(35)31-2)34(19)13-14-10-11-18-16(12-14)20(26)22(38-18)15-7-5-6-8-17(15)33-39(36,37)25(28,29)30/h5-8,10-12,33H,3-4,9,13H2,1-2H3,(H,31,35).
What are the key properties of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloro-N-methylimidazole-4-carboxamide?
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloro-N-methylimidazole-4-carboxamide has a molecular weight of 647.90 g/mol, XLogP of 6.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloro-N-methylimidazole-4-carboxamide is sourced from PubChem (CID 10100739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).