KN9
Summary
| Name: | N-[2-[[[3-(4'-Chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4'-methoxybenzenesulfonamide |
| Synonyms: | N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzene-1-sulfonamide |
| Formula: | C26 H29 Cl N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 501.037 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzene-1-sulfonamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-[[[(~{E})-3-(4-chlorophenyl)prop-2-enyl]-methyl-amino]methyl]phenyl]-~{N}-(2-hydroxyethyl)-4-methoxy-benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN(Cc1ccccc1N(CCO)S(c2ccc(OC)cc2)(=O)=O)C\C=C\c3ccc(cc3)Cl |
| InChI | InChI | 1.03 | InChI=1S/C26H29ClN2O4S/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25/h3-16,30H,17-20H2,1-2H3/b6-5+ |
| InChIKey | InChI | 1.03 | LLLQTDSSHZREGW-AATRIKPKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CCO)c2ccccc2CN(C)C\C=C\c3ccc(Cl)cc3 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CCO)c2ccccc2CN(C)CC=Cc3ccc(Cl)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C/C=C/c1ccc(cc1)Cl)Cc2ccccc2N(CCO)S(=O)(=O)c3ccc(cc3)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(CC=Cc1ccc(cc1)Cl)Cc2ccccc2N(CCO)S(=O)(=O)c3ccc(cc3)OC |
