K5J
Summary
| Name: | 4-[3-(methylsulfonyl)phenoxy]-N-[(1R,3R,5R)-2-oxobicyclo[3.1.0]hexan-3-yl]butanamide |
| Formula: | C17 H21 N O5 S |
| Formal charge: | 0 |
| Formula weight: | 351.417 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[3-(methylsulfonyl)phenoxy]-N-[(1R,3R,5R)-2-oxobicyclo[3.1.0]hexan-3-yl]butanamide |
| OpenEye OEToolkits | 2.0.6 | 4-(3-methylsulfonylphenoxy)-~{N}-[(1~{R},3~{R},5~{R})-2-oxidanylidene-3-bicyclo[3.1.0]hexanyl]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(cccc(c1)S(C)(=O)=O)OCCCC(NC3CC2CC2C3=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C17H21NO5S/c1-24(21,22)13-5-2-4-12(10-13)23-7-3-6-16(19)18-15-9-11-8-14(11)17(15)20/h2,4-5,10-11,14-15H,3,6-9H2,1H3,(H,18,19)/t11-,14-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | MNLBJMNPVMBTLW-KCPJHIHWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)c1cccc(OCCCC(=O)N[C@@H]2C[C@H]3C[C@H]3C2=O)c1 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)c1cccc(OCCCC(=O)N[CH]2C[CH]3C[CH]3C2=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CS(=O)(=O)c1cccc(c1)OCCCC(=O)N[C@@H]2C[C@H]3C[C@H]3C2=O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CS(=O)(=O)c1cccc(c1)OCCCC(=O)NC2CC3CC3C2=O |
