UN6
Summary
| Name: | (3-{[3-(3-SULFOAMINO-PHENYL)-PROPIONYLAMINO]-METHYL}-PHENYL)-SULFAMIC ACID |
| Formula: | C16 H19 N3 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 429.468 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [3-(3-oxo-3-{[3-(sulfoamino)benzyl]amino}propyl)phenyl]sulfamic acid |
| OpenEye OEToolkits | 1.5.0 | [3-[[3-[3-(sulfoamino)phenyl]propanoylamino]methyl]phenyl]sulfamic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(O)Nc1cc(ccc1)CNC(=O)CCc2cccc(NS(=O)(=O)O)c2 |
| SMILES_CANONICAL | CACTVS | 3.341 | O[S](=O)(=O)Nc1cccc(CCC(=O)NCc2cccc(N[S](O)(=O)=O)c2)c1 |
| SMILES | CACTVS | 3.341 | O[S](=O)(=O)Nc1cccc(CCC(=O)NCc2cccc(N[S](O)(=O)=O)c2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)NS(=O)(=O)O)CCC(=O)NCc2cccc(c2)NS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)NS(=O)(=O)O)CCC(=O)NCc2cccc(c2)NS(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H19N3O7S2/c20-16(8-7-12-3-1-5-14(9-12)18-27(21,22)23)17-11-13-4-2-6-15(10-13)19-28(24,25)26/h1-6,9-10,18-19H,7-8,11H2,(H,17,20)(H,21,22,23)(H,24,25,26) |
| InChIKey | InChI | 1.03 | UWGCDTODPMLETQ-UHFFFAOYSA-N |
