6KE
Summary
| Name: | (2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide |
| Formula: | C20 H16 Cl N5 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 489.955 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide |
| OpenEye OEToolkits | 2.0.4 | (2~{S})-2-[[4-(4-chlorophenyl)-5-cyano-6-oxidanylidene-1~{H}-pyrimidin-2-yl]sulfanyl]-~{N}-(4-sulfamoylphenyl)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(S(=O)(=O)N)ccc(cc1)NC(=O)C(SC=2NC(=O)C(=C(N=2)c3ccc(cc3)Cl)C#N)C |
| InChI | InChI | 1.03 | InChI=1S/C20H16ClN5O4S2/c1-11(18(27)24-14-6-8-15(9-7-14)32(23,29)30)31-20-25-17(16(10-22)19(28)26-20)12-2-4-13(21)5-3-12/h2-9,11H,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | JDIGFAGHWNBGPU-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)cc2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O |
| SMILES | CACTVS | 3.385 | C[CH](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)cc2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[C@@H](C(=O)Nc1ccc(cc1)S(=O)(=O)N)SC2=NC(=C(C(=O)N2)C#N)c3ccc(cc3)Cl |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)SC2=NC(=C(C(=O)N2)C#N)c3ccc(cc3)Cl |
