USV
Summary
| Name: | (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one |
| Formula: | C22 H23 Cl2 N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 480.407 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-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/C22H23Cl2N3O3S/c1-2-15-13-26(14-18-6-3-4-9-25-18)22(28)21-8-5-7-20(15)27(21)31(29,30)19-11-16(23)10-17(24)12-19/h2-4,6,9-12,15,20-21H,1,5,7-8,13-14H2/t15-,20+,21-/m0/s1 |
| InChIKey | InChI | 1.06 | KKMVHLSJYZVTJM-RVHYNSKXSA-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]3C=C)Cc4ccccn4 |
| SMILES | CACTVS | 3.385 | Clc1cc(Cl)cc(c1)[S](=O)(=O)N2[CH]3CCC[CH]2C(=O)N(C[CH]3C=C)Cc4ccccn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C=C[C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)Cc4ccccn4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | C=CC1CN(C(=O)C2CCCC1N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)Cc4ccccn4 |
