UIE
Summary
| Name: | 2-[[3-[[phenylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]amino]ethanoic acid |
| Formula: | C22 H23 N3 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 489.565 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[[3-[[phenylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]amino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H23N3O6S2/c23-32(28,29)20-11-9-17(10-12-20)15-25(33(30,31)21-7-2-1-3-8-21)16-18-5-4-6-19(13-18)24-14-22(26)27/h1-13,24H,14-16H2,(H,26,27)(H2,23,28,29) |
| InChIKey | InChI | 1.06 | BFBINAWAQBYZMQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(CN(Cc2cccc(NCC(O)=O)c2)[S](=O)(=O)c3ccccc3)cc1 |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(CN(Cc2cccc(NCC(O)=O)c2)[S](=O)(=O)c3ccccc3)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)S(=O)(=O)N(Cc2ccc(cc2)S(=O)(=O)N)Cc3cccc(c3)NCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)S(=O)(=O)N(Cc2ccc(cc2)S(=O)(=O)N)Cc3cccc(c3)NCC(=O)O |
