RRZ
Summary
| Name: | 2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethanoic acid |
| Synonyms: | ((1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)acetic acid |
| Formula: | C18 H20 Cl2 N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 447.333 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H20Cl2N2O5S/c1-2-11-9-21(10-17(23)24)18(25)16-5-3-4-15(11)22(16)28(26,27)14-7-12(19)6-13(20)8-14/h2,6-8,11,15-16H,1,3-5,9-10H2,(H,23,24)/t11-,15+,16-/m0/s1 |
| InChIKey | InChI | 1.03 | CWGQECKQFWBWHJ-XZJROXQQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CN1C[C@H](C=C)[C@H]2CCC[C@H](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)C1=O |
| SMILES | CACTVS | 3.385 | OC(=O)CN1C[CH](C=C)[CH]2CCC[CH](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)C1=O |
| 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)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C=CC1CN(C(=O)C2CCCC1N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)CC(=O)O |
