About ethyl 3-[1-(benzenesulfonyl)-4-(2-iodoethyl)-3-methyl-5-phenyl-2H-1-benzazepin-3-yl]-2,2-difluoropropanoate
ethyl 3-[1-(benzenesulfonyl)-4-(2-iodoethyl)-3-methyl-5-phenyl-2H-1-benzazepin-3-yl]-2,2-difluoropropanoate (PubChem CID 162408758) has the molecular formula C30H30F2INO4S
and a molecular weight of 665.54 g/mol. Its IUPAC name is ethyl 3-[1-(benzenesulfonyl)-4-(2-iodoethyl)-3-methyl-5-phenyl-2H-1-benzazepin-3-yl]-2,2-difluoropropanoate.
Molecular Properties
| Compound Name | ethyl 3-[1-(benzenesulfonyl)-4-(2-iodoethyl)-3-methyl-5-phenyl-2H-1-benzazepin-3-yl]-2,2-difluoropropanoate |
|---|
| PubChem CID | 162408758 |
|---|
| Molecular Formula | C30H30F2INO4S |
|---|
| Molecular Weight | 665.54 g/mol |
|---|
| Exact Mass | 665.09 |
|---|
| IUPAC Name | ethyl 3-[1-(benzenesulfonyl)-4-(2-iodoethyl)-3-methyl-5-phenyl-2H-1-benzazepin-3-yl]-2,2-difluoropropanoate |
|---|
| SMILES | CCOC(=O)C(F)(F)CC1(C)CN(S(=O)(=O)c2ccccc2)c2ccccc2C(c2ccccc2)=C1CCI |
|---|
| InChI | InChI=1S/C30H30F2INO4S/c1-3-38-28(35)30(31,32)20-29(2)21-34(39(36,37)23-14-8-5-9-15-23)26-17-11-10-16-24(26)27(25(29)18-19-33)22-12-6-4-7-13-22/h4-17H,3,18-21H2,1-2H3 |
|---|
| InChIKey | LEPSMBJMRDDRPN-UHFFFAOYSA-N |
|---|
| XLogP | 7.12 |
|---|
| TPSA | 63.68 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 665.54 |
| LogP ≤ 5 | 7.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|
Analyze ethyl 3-[1-(benzenesulfonyl)-4-(2-iodoethyl)-3-methyl-5-phenyl-2H-1-benzazepin-3-yl]-2,2-difluoropropanoate 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 ethyl 3-[1-(benzenesulfonyl)-4-(2-iodoethyl)-3-methyl-5-phenyl-2H-1-benzazepin-3-yl]-2,2-difluoropropanoate?
The IUPAC name of ethyl 3-[1-(benzenesulfonyl)-4-(2-iodoethyl)-3-methyl-5-phenyl-2H-1-benzazepin-3-yl]-2,2-difluoropropanoate (CID 162408758) is ethyl 3-[1-(benzenesulfonyl)-4-(2-iodoethyl)-3-methyl-5-phenyl-2H-1-benzazepin-3-yl]-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3-[1-(benzenesulfonyl)-4-(2-iodoethyl)-3-methyl-5-phenyl-2H-1-benzazepin-3-yl]-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3-[1-(benzenesulfonyl)-4-(2-iodoethyl)-3-methyl-5-phenyl-2H-1-benzazepin-3-yl]-2,2-difluoropropanoate is CCOC(=O)C(F)(F)CC1(C)CN(S(=O)(=O)c2ccccc2)c2ccccc2C(c2ccccc2)=C1CCI.
What is the InChIKey of ethyl 3-[1-(benzenesulfonyl)-4-(2-iodoethyl)-3-methyl-5-phenyl-2H-1-benzazepin-3-yl]-2,2-difluoropropanoate?
The InChIKey is LEPSMBJMRDDRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2INO4S/c1-3-38-28(35)30(31,32)20-29(2)21-34(39(36,37)23-14-8-5-9-15-23)26-17-11-10-16-24(26)27(25(29)18-19-33)22-12-6-4-7-13-22/h4-17H,3,18-21H2,1-2H3.
What are the key properties of ethyl 3-[1-(benzenesulfonyl)-4-(2-iodoethyl)-3-methyl-5-phenyl-2H-1-benzazepin-3-yl]-2,2-difluoropropanoate?
ethyl 3-[1-(benzenesulfonyl)-4-(2-iodoethyl)-3-methyl-5-phenyl-2H-1-benzazepin-3-yl]-2,2-difluoropropanoate has a molecular weight of 665.54 g/mol, XLogP of 7.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(benzenesulfonyl)-4-(2-iodoethyl)-3-methyl-5-phenyl-2H-1-benzazepin-3-yl]-2,2-difluoropropanoate is sourced from PubChem (CID 162408758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).