3BS
Summary
| Name: | 3-chloro-4-{[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino}benzenesulfonamide |
| Synonyms: | (4-{[(2-chloro-4-sulfamoylphenyl)carbamothioyl]amino}-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl |
| Formula: | C16 H25 Cl N4 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 420.978 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-chloro-4-{[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino}benzenesulfonamide |
| OpenEye OEToolkits | 1.5.0 | 3-(2-chloro-4-sulfamoyl-phenyl)-1-(1-hydroxy-2,2,6,6-tetramethyl-piperidin-4-yl)thiourea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(N)c1ccc(c(Cl)c1)NC(=S)NC2CC(N(O)C(C)(C)C2)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1(C)CC(CC(C)(C)N1O)NC(=S)Nc2ccc(cc2Cl)[S](N)(=O)=O |
| SMILES | CACTVS | 3.341 | CC1(C)CC(CC(C)(C)N1O)NC(=S)Nc2ccc(cc2Cl)[S](N)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1(CC(CC(N1O)(C)C)NC(=S)Nc2ccc(cc2Cl)S(=O)(=O)N)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(CC(CC(N1O)(C)C)NC(=S)Nc2ccc(cc2Cl)S(=O)(=O)N)C |
| InChI | InChI | 1.03 | InChI=1S/C16H25ClN4O3S2/c1-15(2)8-10(9-16(3,4)21(15)22)19-14(25)20-13-6-5-11(7-12(13)17)26(18,23)24/h5-7,10,22H,8-9H2,1-4H3,(H2,18,23,24)(H2,19,20,25) |
| InChIKey | InChI | 1.03 | WDEYGBCTTZKGRI-UHFFFAOYSA-N |
