About [N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite
[N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite (PubChem CID 20650773) has the molecular formula C17H17F3N8O2S
and a molecular weight of 454.44 g/mol. Its IUPAC name is [N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite.
Molecular Properties
| Compound Name | [N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite |
|---|
| PubChem CID | 20650773 |
|---|
| Molecular Formula | C17H17F3N8O2S |
|---|
| Molecular Weight | 454.44 g/mol |
|---|
| Exact Mass | 454.11 |
|---|
| IUPAC Name | [N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite |
|---|
| SMILES | [C-]#[N+]c1nc(/N=N/c2ccc(N(CC)CC)cc2N=S(=O)(OF)C(F)F)n(C)c1[N+]#[C-] |
|---|
| InChI | InChI=1S/C17H17F3N8O2S/c1-6-28(7-2)11-8-9-12(13(10-11)26-31(29,30-20)16(18)19)24-25-17-23-14(21-3)15(22-4)27(17)5/h8-10,16H,6-7H2,1-2,5H3/b25-24+ |
|---|
| InChIKey | QENIVMDVINMCRF-OCOZRVBESA-N |
|---|
| XLogP | 5.92 |
|---|
| TPSA | 93.16 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 454.44 |
| LogP ≤ 5 | 5.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
|---|
Analyze [N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite 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 [N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite?
The IUPAC name of [N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite (CID 20650773) is [N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite.
What is the SMILES notation for [N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite?
The canonical SMILES for [N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite is [C-]#[N+]c1nc(/N=N/c2ccc(N(CC)CC)cc2N=S(=O)(OF)C(F)F)n(C)c1[N+]#[C-].
What is the InChIKey of [N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite?
The InChIKey is QENIVMDVINMCRF-OCOZRVBESA-N. The full InChI is InChI=1S/C17H17F3N8O2S/c1-6-28(7-2)11-8-9-12(13(10-11)26-31(29,30-20)16(18)19)24-25-17-23-14(21-3)15(22-4)27(17)5/h8-10,16H,6-7H2,1-2,5H3/b25-24+.
What are the key properties of [N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite?
[N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite has a molecular weight of 454.44 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite is sourced from PubChem (CID 20650773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).