KRE
Summary
| Name: | ~{N}-[3-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-5-methoxy-phenyl]methanesulfonamide |
| Formula: | C23 H27 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 453.557 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-5-methoxy-phenyl]methanesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H27N5O3S/c1-31-21-12-17(11-19(14-21)27-32(2,29)30)22-13-18(15-26-23(22)24)16-3-5-20(6-4-16)28-9-7-25-8-10-28/h3-6,11-15,25,27H,7-10H2,1-2H3,(H2,24,26) |
| InChIKey | InChI | 1.03 | WTNLXMJMLHJDKF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(N[S](C)(=O)=O)cc(c1)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4 |
| SMILES | CACTVS | 3.385 | COc1cc(N[S](C)(=O)=O)cc(c1)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc(cc(c1)NS(=O)(=O)C)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc(cc(c1)NS(=O)(=O)C)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4 |
