About 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfonylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile
2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfonylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile (PubChem CID 88561384) has the molecular formula C25H28ClN3O4S2
and a molecular weight of 534.10 g/mol. Its IUPAC name is 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfonylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile.
Molecular Properties
| Compound Name | 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfonylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile |
|---|
| PubChem CID | 88561384 |
|---|
| Molecular Formula | C25H28ClN3O4S2 |
|---|
| Molecular Weight | 534.10 g/mol |
|---|
| Exact Mass | 533.12 |
|---|
| IUPAC Name | 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfonylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile |
|---|
| SMILES | Cc1c(N2C(=O)C(C)(C)N(CCCOc3ccc(S(=O)(=O)C(C)C)cc3)C2=S)ccc(C#N)c1Cl |
|---|
| InChI | InChI=1S/C25H28ClN3O4S2/c1-16(2)35(31,32)20-10-8-19(9-11-20)33-14-6-13-28-24(34)29(23(30)25(28,4)5)21-12-7-18(15-27)22(26)17(21)3/h7-12,16H,6,13-14H2,1-5H3 |
|---|
| InChIKey | HJHQGIRCBVFJRJ-UHFFFAOYSA-N |
|---|
| XLogP | 4.88 |
|---|
| TPSA | 90.71 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 534.10 |
| LogP ≤ 5 | 4.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Analyze 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfonylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile 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 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfonylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfonylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile (CID 88561384) is 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfonylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfonylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfonylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile is Cc1c(N2C(=O)C(C)(C)N(CCCOc3ccc(S(=O)(=O)C(C)C)cc3)C2=S)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfonylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile?
The InChIKey is HJHQGIRCBVFJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4S2/c1-16(2)35(31,32)20-10-8-19(9-11-20)33-14-6-13-28-24(34)29(23(30)25(28,4)5)21-12-7-18(15-27)22(26)17(21)3/h7-12,16H,6,13-14H2,1-5H3.
What are the key properties of 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfonylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile?
2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfonylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile has a molecular weight of 534.10 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfonylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile is sourced from PubChem (CID 88561384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).