About [4-[3-(3-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfoimidazolidin-1-yl]phenyl]methanesulfinate
[4-[3-(3-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfoimidazolidin-1-yl]phenyl]methanesulfinate (PubChem CID 174646640) has the molecular formula C19H16ClFN3O6S2-
and a molecular weight of 500.94 g/mol. Its IUPAC name is [4-[3-(3-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfoimidazolidin-1-yl]phenyl]methanesulfinate.
Molecular Properties
| Compound Name | [4-[3-(3-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfoimidazolidin-1-yl]phenyl]methanesulfinate |
|---|
| PubChem CID | 174646640 |
|---|
| Molecular Formula | C19H16ClFN3O6S2- |
|---|
| Molecular Weight | 500.94 g/mol |
|---|
| Exact Mass | 500.02 |
|---|
| IUPAC Name | [4-[3-(3-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfoimidazolidin-1-yl]phenyl]methanesulfinate |
|---|
| SMILES | CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2F)C(S(=O)(=O)O)N1c1ccc(CS(=O)[O-])cc1 |
|---|
| InChI | InChI=1S/C19H17ClFN3O6S2/c1-19(2)17(25)23(14-8-5-12(9-22)15(20)16(14)21)18(32(28,29)30)24(19)13-6-3-11(4-7-13)10-31(26)27/h3-8,18H,10H2,1-2H3,(H,26,27)(H,28,29,30)/p-1 |
|---|
| InChIKey | HJNJMKCYAFKYHC-UHFFFAOYSA-M |
|---|
| XLogP | 2.53 |
|---|
| TPSA | 141.84 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 500.94 |
| LogP ≤ 5 | 2.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
|---|
Analyze [4-[3-(3-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfoimidazolidin-1-yl]phenyl]methanesulfinate 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 [4-[3-(3-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfoimidazolidin-1-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[3-(3-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfoimidazolidin-1-yl]phenyl]methanesulfinate (CID 174646640) is [4-[3-(3-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfoimidazolidin-1-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[3-(3-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfoimidazolidin-1-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[3-(3-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfoimidazolidin-1-yl]phenyl]methanesulfinate is CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2F)C(S(=O)(=O)O)N1c1ccc(CS(=O)[O-])cc1.
What is the InChIKey of [4-[3-(3-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfoimidazolidin-1-yl]phenyl]methanesulfinate?
The InChIKey is HJNJMKCYAFKYHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17ClFN3O6S2/c1-19(2)17(25)23(14-8-5-12(9-22)15(20)16(14)21)18(32(28,29)30)24(19)13-6-3-11(4-7-13)10-31(26)27/h3-8,18H,10H2,1-2H3,(H,26,27)(H,28,29,30)/p-1.
What are the key properties of [4-[3-(3-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfoimidazolidin-1-yl]phenyl]methanesulfinate?
[4-[3-(3-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfoimidazolidin-1-yl]phenyl]methanesulfinate has a molecular weight of 500.94 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfoimidazolidin-1-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174646640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).