BXN
Summary
| Name: | 4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide |
| Formula: | C23 H33 Cl2 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 514.511 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H33Cl2N5O2S/c1-16-22(17(2)27(3)26-16)28(4)33(31,32)23-20(24)13-18(14-21(23)25)7-5-9-29-11-12-30-10-6-8-19(30)15-29/h13-14,19H,5-12,15H2,1-4H3/t19-/m1/s1 |
| InChIKey | InChI | 1.03 | IMQPHOQRHBIWQQ-LJQANCHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(C)c(N(C)[S](=O)(=O)c2c(Cl)cc(CCCN3CCN4CCC[C@@H]4C3)cc2Cl)c1C |
| SMILES | CACTVS | 3.385 | Cn1nc(C)c(N(C)[S](=O)(=O)c2c(Cl)cc(CCCN3CCN4CCC[CH]4C3)cc2Cl)c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(c(n(n1)C)C)N(C)S(=O)(=O)c2c(cc(cc2Cl)CCCN3CCN4CCC[C@@H]4C3)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(c(n(n1)C)C)N(C)S(=O)(=O)c2c(cc(cc2Cl)CCCN3CCN4CCCC4C3)Cl |
