About (E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile
(E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile (PubChem CID 142966287) has the molecular formula C25H36N2O3S
and a molecular weight of 444.64 g/mol. Its IUPAC name is (E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile.
Molecular Properties
| Compound Name | (E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile |
|---|
| PubChem CID | 142966287 |
|---|
| Molecular Formula | C25H36N2O3S |
|---|
| Molecular Weight | 444.64 g/mol |
|---|
| Exact Mass | 444.24 |
|---|
| IUPAC Name | (E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile |
|---|
| SMILES | [H]/N=C/C(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)CCC2CCCCC2)cc(C(C)(C)C)c1O |
|---|
| InChI | InChI=1S/C25H36N2O3S/c1-24(2,3)21-14-19(15-22(23(21)28)25(4,5)17-27)13-20(16-26)31(29,30)12-11-18-9-7-6-8-10-18/h13-15,17-18,27-28H,6-12H2,1-5H3/b20-13+,27-17+ |
|---|
| InChIKey | FEXNJJUBUFWLMB-LAVBQMJGSA-N |
|---|
| XLogP | 5.87 |
|---|
| TPSA | 102.01 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 444.64 |
| LogP ≤ 5 | 5.87 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Analyze (E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile 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 (E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile (CID 142966287) is (E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile is [H]/N=C/C(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)CCC2CCCCC2)cc(C(C)(C)C)c1O.
What is the InChIKey of (E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile?
The InChIKey is FEXNJJUBUFWLMB-LAVBQMJGSA-N. The full InChI is InChI=1S/C25H36N2O3S/c1-24(2,3)21-14-19(15-22(23(21)28)25(4,5)17-27)13-20(16-26)31(29,30)12-11-18-9-7-6-8-10-18/h13-15,17-18,27-28H,6-12H2,1-5H3/b20-13+,27-17+.
What are the key properties of (E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile?
(E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile has a molecular weight of 444.64 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile is sourced from PubChem (CID 142966287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).