A1IK9
Summary
| Name: | 5-[(7-chloranyl-3-ethyl-4-oxidanyl-1,3-benzothiazol-2-yl)sulfamoyl]-~{N}-(2-hydroxyethyl)-2-oxidanyl-~{N}-piperidin-4-yl-benzamide |
| Formula: | C23 H28 Cl N4 O6 S2 |
| Formal charge: | 1 |
| Formula weight: | 556.075 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-[(7-chloranyl-3-ethyl-4-oxidanyl-1,3-benzothiazol-3-ium-2-yl)sulfamoyl]-~{N}-(2-hydroxyethyl)-2-oxidanyl-~{N}-piperidin-4-yl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H27ClN4O6S2/c1-2-27-20-19(31)6-4-17(24)21(20)35-23(27)26-36(33,34)15-3-5-18(30)16(13-15)22(32)28(11-12-29)14-7-9-25-10-8-14/h3-6,13-14,25,29H,2,7-12H2,1H3,(H2,30,31,32)/p+1 |
| InChIKey | InChI | 1.06 | CZHPULYIARUPAD-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[n+]1c(N[S](=O)(=O)c2ccc(O)c(c2)C(=O)N(CCO)C3CCNCC3)sc4c(Cl)ccc(O)c14 |
| SMILES | CACTVS | 3.385 | CC[n+]1c(N[S](=O)(=O)c2ccc(O)c(c2)C(=O)N(CCO)C3CCNCC3)sc4c(Cl)ccc(O)c14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[n+]1c2c(ccc(c2sc1NS(=O)(=O)c3ccc(c(c3)C(=O)N(CCO)C4CCNCC4)O)Cl)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC[n+]1c2c(ccc(c2sc1NS(=O)(=O)c3ccc(c(c3)C(=O)N(CCO)C4CCNCC4)O)Cl)O |
