Y0P
8-[bis(oxidanyl)-$l^{3}-sulfanyl]-~{N}-(3-fluoranyl-5-methoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
| Created: | 2022-12-20 |
| Last modified: | 2024-09-27 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 40 |
| Chiral Atom Count | 0 |
| Bond Count | 42 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
|---|---|
| Name | 8-[bis(oxidanyl)-$l^{3}-sulfanyl]-~{N}-(3-fluoranyl-5-methoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide |
| Systematic Name (OpenEye OEToolkits) | 8-[(3-fluoranyl-5-methoxy-phenyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonyl fluoride |
| Formula | C15 H13 F2 N O7 S2 |
| Molecular Weight | 421.393 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1cc(cc(OC)c1)NS(=O)(=O)c1ccc(c2OCCOc12)S(F)(=O)=O |
| SMILES | CACTVS | 3.385 | COc1cc(F)cc(N[S](=O)(=O)c2ccc(c3OCCOc23)[S](F)(=O)=O)c1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc(cc(c1)F)NS(=O)(=O)c2ccc(c3c2OCCO3)S(=O)(=O)F |
| Canonical SMILES | CACTVS | 3.385 | COc1cc(F)cc(N[S](=O)(=O)c2ccc(c3OCCOc23)[S](F)(=O)=O)c1 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc(cc(c1)F)NS(=O)(=O)c2ccc(c3c2OCCO3)S(=O)(=O)F |
| InChI | InChI | 1.06 | InChI=1S/C15H13F2NO7S2/c1-23-11-7-9(16)6-10(8-11)18-27(21,22)13-3-2-12(26(17,19)20)14-15(13)25-5-4-24-14/h2-3,6-8,18H,4-5H2,1H3 |
| InChIKey | InChI | 1.06 | MREMOMGGDIQWNC-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 156513147 |
