9MC
Summary
| Name: | 2-[4-[4-cyclopentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol |
| Formula: | C27 H29 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 447.589 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 2-[4-[4-cyclopentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H29NO3S/c29-15-16-32(30,31)22-11-8-19(9-12-22)21-10-13-23(20-5-1-2-6-20)24(17-21)25-18-26(25)27-7-3-4-14-28-27/h3-4,7-14,17,20,25-26,29H,1-2,5-6,15-16,18H2/t25-,26-/m1/s1 |
| InChIKey | InChI | 1.03 | SQNBJZZENOHHKX-CLJLJLNGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[C@H]4C[C@H]4c5ccccn5 |
| SMILES | CACTVS | 3.385 | OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[CH]4C[CH]4c5ccccn5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccnc(c1)[C@@H]2C[C@@H]2c3cc(ccc3C4CCCC4)c5ccc(cc5)S(=O)(=O)CCO |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccnc(c1)C2CC2c3cc(ccc3C4CCCC4)c5ccc(cc5)S(=O)(=O)CCO |
