About [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide (PubChem CID 86665852) has the molecular formula C24H29BrN2O5S
and a molecular weight of 537.48 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide.
Molecular Properties
| Compound Name | [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide |
|---|
| PubChem CID | 86665852 |
|---|
| Molecular Formula | C24H29BrN2O5S |
|---|
| Molecular Weight | 537.48 g/mol |
|---|
| Exact Mass | 536.10 |
|---|
| IUPAC Name | [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide |
|---|
| SMILES | CS(=O)(=O)NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1ccccc1.[Br-] |
|---|
| InChI | InChI=1S/C24H29N2O5S.BrH/c1-32(29,30)25-23(20-10-6-3-7-11-20)24(28)31-22-17-26(14-12-19(22)13-15-26)16-21(27)18-8-4-2-5-9-18;/h2-11,19,22-23,25H,12-17H2,1H3;1H/q+1;/p-1/t19?,22-,23?,26?;/m0./s1 |
|---|
| InChIKey | LASCFXOYXYPYKC-FWFAJXIXSA-M |
|---|
| XLogP | -0.68 |
|---|
| TPSA | 89.54 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 537.48 |
| LogP ≤ 5 | -0.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
|---|
Analyze [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide 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 [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide?
The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide (CID 86665852) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide.
What is the SMILES notation for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide?
The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide is CS(=O)(=O)NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1ccccc1.[Br-].
What is the InChIKey of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide?
The InChIKey is LASCFXOYXYPYKC-FWFAJXIXSA-M. The full InChI is InChI=1S/C24H29N2O5S.BrH/c1-32(29,30)25-23(20-10-6-3-7-11-20)24(28)31-22-17-26(14-12-19(22)13-15-26)16-21(27)18-8-4-2-5-9-18;/h2-11,19,22-23,25H,12-17H2,1H3;1H/q+1;/p-1/t19?,22-,23?,26?;/m0./s1.
What are the key properties of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide?
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide has a molecular weight of 537.48 g/mol, XLogP of -0.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide is sourced from PubChem (CID 86665852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).