0AN
Summary
| Name: | (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-[(~{E})-2-(2-chlorophenyl)ethenyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one |
| Formula: | C28 H26 Cl3 N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 590.948 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-[(~{E})-2-(2-chlorophenyl)ethenyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H26Cl3N3O3S/c29-21-14-22(30)16-24(15-21)38(36,37)34-26-9-5-10-27(34)28(35)33(18-23-7-3-4-13-32-23)17-20(26)12-11-19-6-1-2-8-25(19)31/h1-4,6-8,11-16,20,26-27H,5,9-10,17-18H2/b12-11+/t20-,26+,27-/m0/s1 |
| InChIKey | InChI | 1.06 | LZVLUVFCVSNKDX-MGLWIZITSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cc(Cl)cc(c1)[S](=O)(=O)N2[C@@H]3CCC[C@H]2C(=O)N(C[C@@H]3/C=C/c4ccccc4Cl)Cc5ccccn5 |
| SMILES | CACTVS | 3.385 | Clc1cc(Cl)cc(c1)[S](=O)(=O)N2[CH]3CCC[CH]2C(=O)N(C[CH]3C=Cc4ccccc4Cl)Cc5ccccn5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)/C=C/[C@H]2CN(C(=O)[C@@H]3CCC[C@H]2N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)Cc5ccccn5)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)C=CC2CN(C(=O)C3CCCC2N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)Cc5ccccn5)Cl |
