JDR
Summary
| Name: | 4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}methyl)benzenesulfonamide |
| Synonyms: | 4-{[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)amino]methyl}benzenesulfonamide |
| Formula: | C13 H13 Cl N4 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 372.85 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}methyl)benzenesulfonamide |
| OpenEye OEToolkits | 1.7.0 | 4-[[(6-chloro-5-methanoyl-2-methylsulfanyl-pyrimidin-4-yl)amino]methyl]benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(N)c1ccc(cc1)CNc2nc(SC)nc(Cl)c2C=O |
| SMILES_CANONICAL | CACTVS | 3.370 | CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)[S](N)(=O)=O)n1 |
| SMILES | CACTVS | 3.370 | CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)[S](N)(=O)=O)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CSc1nc(c(c(n1)Cl)C=O)NCc2ccc(cc2)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | CSc1nc(c(c(n1)Cl)C=O)NCc2ccc(cc2)S(=O)(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18) |
| InChIKey | InChI | 1.03 | NPWLBLGDDVPXFE-UHFFFAOYSA-N |
