2N8
Summary
| Name: | (2R)-2-[3-chloro-4-(methylsulfonyl)phenyl]-3-[(1R)-3-oxocyclopentyl]-N-(pyrazin-2-yl)propanamide |
| Formula: | C19 H20 Cl N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 421.898 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-[3-chloro-4-(methylsulfonyl)phenyl]-3-[(1R)-3-oxocyclopentyl]-N-(pyrazin-2-yl)propanamide |
| OpenEye OEToolkits | 1.7.6 | (2R)-2-(3-chloranyl-4-methylsulfonyl-phenyl)-3-[(1R)-3-oxidanylidenecyclopentyl]-N-pyrazin-2-yl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1nccnc1)C(c2ccc(c(Cl)c2)S(=O)(=O)C)CC3CC(=O)CC3 |
| InChI | InChI | 1.03 | InChI=1S/C19H20ClN3O4S/c1-28(26,27)17-5-3-13(10-16(17)20)15(9-12-2-4-14(24)8-12)19(25)23-18-11-21-6-7-22-18/h3,5-7,10-12,15H,2,4,8-9H2,1H3,(H,22,23,25)/t12-,15+/m0/s1 |
| InChIKey | InChI | 1.03 | XEANIURBPHCHMG-SWLSCSKDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)c1ccc(cc1Cl)[C@@H](C[C@H]2CCC(=O)C2)C(=O)Nc3cnccn3 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)c1ccc(cc1Cl)[CH](C[CH]2CCC(=O)C2)C(=O)Nc3cnccn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CS(=O)(=O)c1ccc(cc1Cl)[C@@H](C[C@H]2CCC(=O)C2)C(=O)Nc3cnccn3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CS(=O)(=O)c1ccc(cc1Cl)C(CC2CCC(=O)C2)C(=O)Nc3cnccn3 |
