B42
Summary
| Name: | N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide |
| Synonyms: | N-[3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-6H-pyridin-3-yl]-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-7-yl]methanesulfonamide |
| Formula: | C24 H34 N4 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 538.68 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide |
| OpenEye OEToolkits | 1.5.0 | N-[3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-6H-pyridin-3-yl]-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-7-yl]methanesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(Nc1ccc2c(c1)S(=O)(=O)N=C(N2)C3=C(O)C(C)(CCC(C)C)CN(C3=O)C4CCCC4)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)CC[C@]1(C)CN(C2CCCC2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3 |
| SMILES | CACTVS | 3.341 | CC(C)CC[C]1(C)CN(C2CCCC2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)CC[C@@]1(CN(C(=O)C(=C1O)C2=NS(=O)(=O)c3cc(ccc3N2)NS(=O)(=O)C)C4CCCC4)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CCC1(CN(C(=O)C(=C1O)C2=NS(=O)(=O)c3cc(ccc3N2)NS(=O)(=O)C)C4CCCC4)C |
| InChI | InChI | 1.03 | InChI=1S/C24H34N4O6S2/c1-15(2)11-12-24(3)14-28(17-7-5-6-8-17)23(30)20(21(24)29)22-25-18-10-9-16(26-35(4,31)32)13-19(18)36(33,34)27-22/h9-10,13,15,17,26,29H,5-8,11-12,14H2,1-4H3,(H,25,27)/t24-/m1/s1 |
| InChIKey | InChI | 1.03 | TXEOLWVIZKSKML-XMMPIXPASA-N |
