NN1
Summary
| Name: | 2-(2-CHLORO-4-FLUOROPHENOXY)-2-METHYL-N-[(1R,2S,3S,5S,7S)-5-(METHYLSULFONYL)-2-ADAMANTYL]PROPANAMIDE |
| Formula: | C21 H27 Cl F N O4 S |
| Formal charge: | 0 |
| Formula weight: | 443.96 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-(2-chloro-4-fluorophenoxy)-2-methyl-N-[(1R,2S,3S,5S,7s)-5-(methylsulfonyl)tricyclo[3.3.1.1~3,7~]dec-2-yl]propanamide |
| OpenEye OEToolkits | 1.5.0 | 2-(2-chloro-4-fluoro-phenoxy)-2-methyl-N-[(1S,3R)-5-methylsulfonyl-2-adamantyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Fc4ccc(OC(C(=O)NC2C1CC3CC(C1)(CC2C3)S(=O)(=O)C)(C)C)c(Cl)c4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(Oc1ccc(F)cc1Cl)C(=O)NC2[C@H]3CC4C[C@@H]2CC(C4)(C3)[S](C)(=O)=O |
| SMILES | CACTVS | 3.341 | CC(C)(Oc1ccc(F)cc1Cl)C(=O)NC2[CH]3CC4C[CH]2CC(C4)(C3)[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C(=O)NC1[C@H]2CC3C[C@@H]1CC(C3)(C2)S(=O)(=O)C)Oc4ccc(cc4Cl)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C(=O)NC1C2CC3CC1CC(C3)(C2)S(=O)(=O)C)Oc4ccc(cc4Cl)F |
| InChI | InChI | 1.03 | InChI=1S/C21H27ClFNO4S/c1-20(2,28-17-5-4-15(23)8-16(17)22)19(25)24-18-13-6-12-7-14(18)11-21(9-12,10-13)29(3,26)27/h4-5,8,12-14,18H,6-7,9-11H2,1-3H3,(H,24,25)/t12-,13-,14+,18-,21- |
| InChIKey | InChI | 1.03 | ULLPKOZNMAWTIP-JGSHYQHOSA-N |
