IZB
Summary
| Name: | N-[(1S)-1-(1H-BENZIMIDAZOL-2-YL)-2-{4-[(5S)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]PHENYL}ETHYL]-4-METHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-7-SULFONAMIDE |
| Formula: | C27 H27 N5 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 581.663 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S)-1-(1H-benzimidazol-2-yl)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}ethyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide |
| OpenEye OEToolkits | 1.5.0 | N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C6NS(=O)(=O)C(c1ccc(cc1)CC(c2nc3ccccc3n2)NS(=O)(=O)c5ccc4N(C)CCOc4c5)C6 |
| SMILES_CANONICAL | CACTVS | 3.341 | CN1CCOc2cc(ccc12)[S](=O)(=O)N[C@@H](Cc3ccc(cc3)[C@@H]4CC(=O)N[S]4(=O)=O)c5[nH]c6ccccc6n5 |
| SMILES | CACTVS | 3.341 | CN1CCOc2cc(ccc12)[S](=O)(=O)N[CH](Cc3ccc(cc3)[CH]4CC(=O)N[S]4(=O)=O)c5[nH]c6ccccc6n5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN1CCOc2c1ccc(c2)S(=O)(=O)N[C@@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O)c5[nH]c6ccccc6n5 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN1CCOc2c1ccc(c2)S(=O)(=O)NC(Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)c5[nH]c6ccccc6n5 |
| InChI | InChI | 1.03 | InChI=1S/C27H27N5O6S2/c1-32-12-13-38-24-15-19(10-11-23(24)32)39(34,35)30-22(27-28-20-4-2-3-5-21(20)29-27)14-17-6-8-18(9-7-17)25-16-26(33)31-40(25,36)37/h2-11,15,22,25,30H,12-14,16H2,1H3,(H,28,29)(H,31,33)/t22-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | QNAGNPUNGCBSIJ-DHLKQENFSA-N |
