INQ
Summary
| Name: | 6-[N-(3-HYDROXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE |
| Synonyms: | AL-6619 [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE; 2-(3-HYDROXYPHENYL)-3-(4-MORPHOLINYL)-; 1,1-DIOXIDE] |
| Formula: | C17 H19 N3 O6 S3 |
| Formal charge: | 0 |
| Formula weight: | 457.544 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide |
| OpenEye OEToolkits | 1.5.0 | 2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-1,1-dioxo-thieno[4,5-e][1,2]thiazine-6-sulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(c1sc3c(c1)C=C(N(c2cccc(O)c2)S3(=O)=O)CN4CCOCC4)N |
| SMILES_CANONICAL | CACTVS | 3.341 | N[S](=O)(=O)c1sc2c(C=C(CN3CCOCC3)N(c4cccc(O)c4)[S]2(=O)=O)c1 |
| SMILES | CACTVS | 3.341 | N[S](=O)(=O)c1sc2c(C=C(CN3CCOCC3)N(c4cccc(O)c4)[S]2(=O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)O)N2C(=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N)CN4CCOCC4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)O)N2C(=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N)CN4CCOCC4 |
| InChI | InChI | 1.03 | InChI=1S/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23) |
| InChIKey | InChI | 1.03 | PZLYYZPXSSNGJS-UHFFFAOYSA-N |
