A1J3E
Summary
| Name: | N-[(2-bromanyl-5-sulfamoyl-phenyl)methyl]-2-(iminomethyl)pyrimidine-4-carboxamide |
| Formula: | C13 H12 Br N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 398.235 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2-bromanyl-5-sulfamoyl-phenyl)methyl]-2-(iminomethyl)pyrimidine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H12BrN5O3S/c14-10-2-1-9(23(16,21)22)5-8(10)7-18-13(20)11-3-4-17-12(6-15)19-11/h1-6,15H,7H2,(H,18,20)(H2,16,21,22)/b15-6- |
| InChIKey | InChI | 1.06 | AAJIHDJOWDOBFZ-UUASQNMZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(Br)c(CNC(=O)c2ccnc(C=N)n2)c1 |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(Br)c(CNC(=O)c2ccnc(C=N)n2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C\c1nccc(n1)C(=O)NCc2cc(ccc2Br)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1S(=O)(=O)N)CNC(=O)c2ccnc(n2)C=N)Br |
