9ML
Summary
| Name: | 2-[4-[4-pentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol |
| Formula: | C27 H31 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 449.605 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 2-[4-[4-pentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H31NO3S/c1-2-3-4-7-21-9-10-22(20-11-13-23(14-12-20)32(30,31)17-16-29)18-24(21)25-19-26(25)27-8-5-6-15-28-27/h5-6,8-15,18,25-26,29H,2-4,7,16-17,19H2,1H3/t25-,26-/m1/s1 |
| InChIKey | InChI | 1.03 | RINDEJMEOMKHPC-CLJLJLNGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO |
| SMILES | CACTVS | 3.385 | CCCCCc1ccc(cc1[CH]2C[CH]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCc1ccc(cc1C2CC2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO |
