N5K
Summary
| Name: | 3-[(4-azanyl-6-methoxy-1,3,5-triazin-2-yl)amino]-4-[[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]amino]benzenesulfonamide |
| Formula: | C23 H19 Cl F2 N8 O5 S |
| Formal charge: | 0 |
| Formula weight: | 592.962 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[(4-azanyl-6-methoxy-1,3,5-triazin-2-yl)amino]-4-[[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]amino]benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H19ClF2N8O5S/c1-37-22-33-20(27)32-21(34-22)31-15-10-11(40(28,35)36)7-8-14(15)30-17(18-13(24)5-3-9-29-18)12-4-2-6-16-19(12)39-23(25,26)38-16/h2-10,17,30H,1H3,(H2,28,35,36)(H3,27,31,32,33,34)/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | BAQOPDGRUNKWLM-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1nc(N)nc(Nc2cc(ccc2N[C@@H](c3cccc4OC(F)(F)Oc34)c5ncccc5Cl)[S](N)(=O)=O)n1 |
| SMILES | CACTVS | 3.385 | COc1nc(N)nc(Nc2cc(ccc2N[CH](c3cccc4OC(F)(F)Oc34)c5ncccc5Cl)[S](N)(=O)=O)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1nc(nc(n1)Nc2cc(ccc2N[C@@H](c3cccc4c3OC(O4)(F)F)c5c(cccn5)Cl)S(=O)(=O)N)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1nc(nc(n1)Nc2cc(ccc2NC(c3cccc4c3OC(O4)(F)F)c5c(cccn5)Cl)S(=O)(=O)N)N |
