0OS
Summary
| Name: | {3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid |
| Formula: | C31 H33 Cl2 N O9 S |
| Formal charge: | 0 |
| Formula weight: | 666.566 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[3-[(1S)-1-[(2S)-1-[3,5-bis(chloranyl)phenyl]sulfonylpiperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c1cc(Cl)cc(Cl)c1)N4C(C(=O)OC(c2cccc(OCC(=O)O)c2)CCc3ccc(OC)c(OC)c3)CCCC4 |
| InChI | InChI | 1.03 | InChI=1S/C31H33Cl2NO9S/c1-40-28-12-10-20(14-29(28)41-2)9-11-27(21-6-5-7-24(15-21)42-19-30(35)36)43-31(37)26-8-3-4-13-34(26)44(38,39)25-17-22(32)16-23(33)18-25/h5-7,10,12,14-18,26-27H,3-4,8-9,11,13,19H2,1-2H3,(H,35,36)/t26-,27-/m0/s1 |
| InChIKey | InChI | 1.03 | AOMAGJKZRYWVSR-SVBPBHIXSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(CC[C@H](OC(=O)[C@@H]2CCCCN2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)c4cccc(OCC(O)=O)c4)cc1OC |
| SMILES | CACTVS | 3.370 | COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)c4cccc(OCC(O)=O)c4)cc1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1ccc(cc1OC)CC[C@@H](c2cccc(c2)OCC(=O)O)OC(=O)[C@@H]3CCCCN3S(=O)(=O)c4cc(cc(c4)Cl)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3S(=O)(=O)c4cc(cc(c4)Cl)Cl |
