QKO
Summary
| Name: | 1-[(3~{R})-1-(6-nitropyridin-2-yl)pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)thiourea |
| Synonyms: | (R)-4-(3-(1-(6-nitropyridin-2-yl)pyrrolidin-3-yl)thioureido)benzenesulfonamide |
| Formula: | C16 H18 N6 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 422.482 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | 1-[(3~{R})-1-(6-nitropyridin-2-yl)pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)thiourea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H18N6O4S2/c17-28(25,26)13-6-4-11(5-7-13)18-16(27)19-12-8-9-21(10-12)14-2-1-3-15(20-14)22(23)24/h1-7,12H,8-10H2,(H2,17,25,26)(H2,18,19,27)/t12-/m1/s1 |
| InChIKey | InChI | 1.06 | UGISTPKBCRPMAL-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(NC(=S)N[C@@H]2CCN(C2)c3cccc(n3)[N+]([O-])=O)cc1 |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(NC(=S)N[CH]2CCN(C2)c3cccc(n3)[N+]([O-])=O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(nc(c1)[N+](=O)[O-])N2CC[C@H](C2)NC(=S)Nc3ccc(cc3)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(nc(c1)[N+](=O)[O-])N2CCC(C2)NC(=S)Nc3ccc(cc3)S(=O)(=O)N |
