About 8-[3-[2-fluoro-2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
8-[3-[2-fluoro-2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (PubChem CID 10211884) has the molecular formula C32H32FN3O6S3
and a molecular weight of 669.82 g/mol. Its IUPAC name is 8-[3-[2-fluoro-2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.
Molecular Properties
| Compound Name | 8-[3-[2-fluoro-2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline |
|---|
| PubChem CID | 10211884 |
|---|
| Molecular Formula | C32H32FN3O6S3 |
|---|
| Molecular Weight | 669.82 g/mol |
|---|
| Exact Mass | 669.14 |
|---|
| IUPAC Name | 8-[3-[2-fluoro-2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline |
|---|
| SMILES | Cn1ccnc1S(=O)(=O)C(F)(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1 |
|---|
| InChI | InChI=1S/C32H32FN3O6S3/c1-31(2,44(5,39)40)26-19-24-10-7-15-34-29(24)28(20-26)23-9-6-8-22(18-23)21-32(33,45(41,42)30-35-16-17-36(30)3)25-11-13-27(14-12-25)43(4,37)38/h6-20H,21H2,1-5H3 |
|---|
| InChIKey | NRVYPJKCFCIFRU-UHFFFAOYSA-N |
|---|
| XLogP | 5.16 |
|---|
| TPSA | 133.13 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 45 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 669.82 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 8-[3-[2-fluoro-2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline 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 8-[3-[2-fluoro-2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The IUPAC name of 8-[3-[2-fluoro-2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (CID 10211884) is 8-[3-[2-fluoro-2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.
What is the SMILES notation for 8-[3-[2-fluoro-2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The canonical SMILES for 8-[3-[2-fluoro-2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is Cn1ccnc1S(=O)(=O)C(F)(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 8-[3-[2-fluoro-2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The InChIKey is NRVYPJKCFCIFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O6S3/c1-31(2,44(5,39)40)26-19-24-10-7-15-34-29(24)28(20-26)23-9-6-8-22(18-23)21-32(33,45(41,42)30-35-16-17-36(30)3)25-11-13-27(14-12-25)43(4,37)38/h6-20H,21H2,1-5H3.
What are the key properties of 8-[3-[2-fluoro-2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
8-[3-[2-fluoro-2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline has a molecular weight of 669.82 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-fluoro-2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is sourced from PubChem (CID 10211884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).