About N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]acetamide
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]acetamide (PubChem CID 3985266) has the molecular formula C29H35BrFN3O4S
and a molecular weight of 620.59 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]acetamide.
Molecular Properties
| Compound Name | N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]acetamide |
|---|
| PubChem CID | 3985266 |
|---|
| Molecular Formula | C29H35BrFN3O4S |
|---|
| Molecular Weight | 620.59 g/mol |
|---|
| Exact Mass | 619.15 |
|---|
| IUPAC Name | N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]acetamide |
|---|
| SMILES | COCCN(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)S(=O)(=O)c1ccc(F)cc1 |
|---|
| InChI | InChI=1S/C29H35BrFN3O4S/c1-38-19-18-33(39(36,37)28-15-13-25(31)14-16-28)22-29(35)34(26-6-3-2-4-7-26)21-27-8-5-17-32(27)20-23-9-11-24(30)12-10-23/h5,8-17,26H,2-4,6-7,18-22H2,1H3 |
|---|
| InChIKey | PAQQSOGIPMIIKD-UHFFFAOYSA-N |
|---|
| XLogP | 5.44 |
|---|
| TPSA | 71.85 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 620.59 |
| LogP ≤ 5 | 5.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]acetamide 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 N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]acetamide?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]acetamide (CID 3985266) is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]acetamide.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]acetamide?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]acetamide is COCCN(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]acetamide?
The InChIKey is PAQQSOGIPMIIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrFN3O4S/c1-38-19-18-33(39(36,37)28-15-13-25(31)14-16-28)22-29(35)34(26-6-3-2-4-7-26)21-27-8-5-17-32(27)20-23-9-11-24(30)12-10-23/h5,8-17,26H,2-4,6-7,18-22H2,1H3.
What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]acetamide?
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]acetamide has a molecular weight of 620.59 g/mol, XLogP of 5.44, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]acetamide is sourced from PubChem (CID 3985266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).