IZ2
Summary
| Name: | N-[(1S)-1-(4-benzyl-1H-imidazol-2-yl)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}ethyl]-3-(trifluoromethyl)benzenesulfonamide |
| Formula: | C28 H25 F3 N4 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 618.647 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S)-1-(4-benzyl-1H-imidazol-2-yl)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}ethyl]-3-(trifluoromethyl)benzenesulfonamide |
| OpenEye OEToolkits | 1.5.0 | N-[(1S)-1-[4-(phenylmethyl)-1H-imidazol-2-yl]-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C5NS(=O)(=O)C(c1ccc(cc1)CC(c2nc(cn2)Cc3ccccc3)NS(=O)(=O)c4cccc(c4)C(F)(F)F)C5 |
| SMILES_CANONICAL | CACTVS | 3.341 | FC(F)(F)c1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)c4[nH]cc(Cc5ccccc5)n4 |
| SMILES | CACTVS | 3.341 | FC(F)(F)c1cccc(c1)[S](=O)(=O)N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)c4[nH]cc(Cc5ccccc5)n4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)Cc2c[nH]c(n2)[C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)Cc2c[nH]c(n2)C(Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C28H25F3N4O5S2/c29-28(30,31)21-7-4-8-23(15-21)41(37,38)34-24(27-32-17-22(33-27)13-18-5-2-1-3-6-18)14-19-9-11-20(12-10-19)25-16-26(36)35-42(25,39)40/h1-12,15,17,24-25,34H,13-14,16H2,(H,32,33)(H,35,36)/t24-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | UMIIBUJRMKQTQV-DQEYMECFSA-N |
