J43
Summary
| Name: | 4-{[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}benzenesulfonamide |
| Synonyms: | 4-[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)amino]benzenesulfonamide |
| Formula: | C12 H11 Cl N4 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 358.824 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}benzenesulfonamide |
| OpenEye OEToolkits | 1.7.0 | 4-[(6-chloro-5-methanoyl-2-methylsulfanyl-pyrimidin-4-yl)amino]benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(N)c2ccc(Nc1nc(SC)nc(Cl)c1C=O)cc2 |
| SMILES_CANONICAL | CACTVS | 3.370 | CSc1nc(Cl)c(C=O)c(Nc2ccc(cc2)[S](N)(=O)=O)n1 |
| SMILES | CACTVS | 3.370 | CSc1nc(Cl)c(C=O)c(Nc2ccc(cc2)[S](N)(=O)=O)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CSc1nc(c(c(n1)Cl)C=O)Nc2ccc(cc2)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | CSc1nc(c(c(n1)Cl)C=O)Nc2ccc(cc2)S(=O)(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C12H11ClN4O3S2/c1-21-12-16-10(13)9(6-18)11(17-12)15-7-2-4-8(5-3-7)22(14,19)20/h2-6H,1H3,(H2,14,19,20)(H,15,16,17) |
| InChIKey | InChI | 1.03 | KJYFMIWARJDIAU-UHFFFAOYSA-N |
