IZ5
Summary
| Name: | N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide |
| Formula: | C29 H29 F N4 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 596.693 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide |
| OpenEye OEToolkits | 1.5.0 | 3-fluoro-N-[(1S)-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C5NS(=O)(=O)C(c1ccc(cc1)CC(c2nc(cn2)CCCc3ccccc3)NS(=O)(=O)c4cccc(F)c4)C5 |
| SMILES_CANONICAL | CACTVS | 3.341 | Fc1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)c4[nH]cc(CCCc5ccccc5)n4 |
| SMILES | CACTVS | 3.341 | Fc1cccc(c1)[S](=O)(=O)N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)c4[nH]cc(CCCc5ccccc5)n4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCCc2c[nH]c(n2)[C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCCc2c[nH]c(n2)C(Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F |
| InChI | InChI | 1.03 | InChI=1S/C29H29FN4O5S2/c30-23-9-5-11-25(17-23)40(36,37)33-26(29-31-19-24(32-29)10-4-8-20-6-2-1-3-7-20)16-21-12-14-22(15-13-21)27-18-28(35)34-41(27,38)39/h1-3,5-7,9,11-15,17,19,26-27,33H,4,8,10,16,18H2,(H,31,32)(H,34,35)/t26-,27-/m0/s1 |
| InChIKey | InChI | 1.03 | AYYVCIVIOZHWEO-SVBPBHIXSA-N |
