N34
Summary
| Name: | N-{3-[1-(3,3-Dimethyl-butyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydro-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,2-dihydro -1lambda6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide |
| Synonyms: | N-{3-[(4aS)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1, 2,4-benzothiadiazin-7-yl}methanesulfonamide |
| Formula: | C21 H29 N5 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 511.615 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{3-[(4aS)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide |
| OpenEye OEToolkits | 1.5.0 | N-[3-[(4aS,8S)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-4a,5,6,7-tetrahydropyrrolo[2,1-f]pyridazin-3-yl]-1,1-dioxo-2H-benzo[e][1,2,4]thiadiazin-7-yl]methanesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(Nc1ccc2N=C(NS(=O)(=O)c2c1)C3=C(O)C4N(N(C3=O)CCC(C)(C)C)CCC4)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(C)CCN1N2CCC[C@H]2C(=C(C1=O)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O |
| SMILES | CACTVS | 3.341 | CC(C)(C)CCN1N2CCC[CH]2C(=C(C1=O)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)CCN1C(=O)C(=C([C@H]2[N@@]1CCC2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C)CCN1C(=O)C(=C(C2N1CCC2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C21H29N5O6S2/c1-21(2,3)9-11-26-20(28)17(18(27)15-6-5-10-25(15)26)19-22-14-8-7-13(23-33(4,29)30)12-16(14)34(31,32)24-19/h7-8,12,15,23,27H,5-6,9-11H2,1-4H3,(H,22,24)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | OCQGEVFPTYSQCK-HNNXBMFYSA-N |
