9N3
Summary
| Name: | 2-[4-[3-~{tert}-butyl-5-(2-pyridin-2-ylethyl)phenyl]phenyl]sulfonylethanol |
| Formula: | C25 H29 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 423.568 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 2-[4-[3-~{tert}-butyl-5-(2-pyridin-2-ylethyl)phenyl]phenyl]sulfonylethanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H29NO3S/c1-25(2,3)22-17-19(7-10-23-6-4-5-13-26-23)16-21(18-22)20-8-11-24(12-9-20)30(28,29)15-14-27/h4-6,8-9,11-13,16-18,27H,7,10,14-15H2,1-3H3 |
| InChIKey | InChI | 1.03 | MDYWYEIFJBZYTD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)c1cc(CCc2ccccn2)cc(c1)c3ccc(cc3)[S](=O)(=O)CCO |
| SMILES | CACTVS | 3.385 | CC(C)(C)c1cc(CCc2ccccn2)cc(c1)c3ccc(cc3)[S](=O)(=O)CCO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)c1cc(cc(c1)c2ccc(cc2)S(=O)(=O)CCO)CCc3ccccn3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)c1cc(cc(c1)c2ccc(cc2)S(=O)(=O)CCO)CCc3ccccn3 |
