About 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide (PubChem CID 10055006) 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]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide.
Molecular Properties
| Compound Name | 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide |
|---|
| PubChem CID | 10055006 |
|---|
| Molecular Formula | C25H23BrClF3N4O4S |
|---|
| Molecular Weight | 647.90 g/mol |
|---|
| Exact Mass | 646.03 |
|---|
| IUPAC Name | 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide |
|---|
| SMILES | CCCc1nc(Cl)c(C(=O)NCC)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1 |
|---|
| InChI | InChI=1S/C25H23BrClF3N4O4S/c1-3-7-19-32-23(27)21(24(35)31-4-2)34(19)13-14-10-11-18-16(12-14)20(26)22(38-18)15-8-5-6-9-17(15)33-39(36,37)25(28,29)30/h5-6,8-12,33H,3-4,7,13H2,1-2H3,(H,31,35) |
|---|
| InChIKey | JXSVELIXKGZDRQ-UHFFFAOYSA-N |
|---|
| XLogP | 6.72 |
|---|
| TPSA | 106.23 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 647.90 |
| LogP ≤ 5 | 6.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide?
The IUPAC name of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide (CID 10055006) is 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide.
What is the SMILES notation for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide?
The canonical SMILES for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide is CCCc1nc(Cl)c(C(=O)NCC)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]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide?
The InChIKey is JXSVELIXKGZDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClF3N4O4S/c1-3-7-19-32-23(27)21(24(35)31-4-2)34(19)13-14-10-11-18-16(12-14)20(26)22(38-18)15-8-5-6-9-17(15)33-39(36,37)25(28,29)30/h5-6,8-12,33H,3-4,7,13H2,1-2H3,(H,31,35).
What are the key properties of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide?
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-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]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide is sourced from PubChem (CID 10055006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).