905
Summary
| Name: | (R)-4-[2-(3-AMINO-BENZENESULFONYLAMINO)-1-(3,5-DIETHOXY-2-FLUOROPHENYL)-2-OXO-ETHYLAMINO]-2-HYDROXY-BENZAMIDINE |
| Formula: | C25 H28 F N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 545.583 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-N-[(3-aminophenyl)sulfonyl]-2-[(4-carbamimidoyl-3-hydroxyphenyl)amino]-2-(3,5-diethoxy-2-fluorophenyl)ethanamide |
| OpenEye OEToolkits | 1.5.0 | (2R)-N-(3-aminophenyl)sulfonyl-2-[(4-carbamimidoyl-3-hydroxy-phenyl)amino]-2-(3,5-diethoxy-2-fluoro-phenyl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(c1cccc(N)c1)NC(=O)C(c2cc(OCC)cc(OCC)c2F)Nc3ccc(C(=[N@H])N)c(O)c3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCOc1cc(OCC)c(F)c(c1)[C@@H](Nc2ccc(C(N)=N)c(O)c2)C(=O)N[S](=O)(=O)c3cccc(N)c3 |
| SMILES | CACTVS | 3.341 | CCOc1cc(OCC)c(F)c(c1)[CH](Nc2ccc(C(N)=N)c(O)c2)C(=O)N[S](=O)(=O)c3cccc(N)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/c1ccc(cc1O)N[C@H](c2cc(cc(c2F)OCC)OCC)C(=O)NS(=O)(=O)c3cccc(c3)N)\N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(c1ccc(cc1O)NC(c2cc(cc(c2F)OCC)OCC)C(=O)NS(=O)(=O)c3cccc(c3)N)N |
| InChI | InChI | 1.03 | InChI=1S/C25H28FN5O6S/c1-3-36-16-12-19(22(26)21(13-16)37-4-2)23(30-15-8-9-18(24(28)29)20(32)11-15)25(33)31-38(34,35)17-7-5-6-14(27)10-17/h5-13,23,30,32H,3-4,27H2,1-2H3,(H3,28,29)(H,31,33)/t23-/m1/s1 |
| InChIKey | InChI | 1.03 | MLPXCKVDBGAVRJ-HSZRJFAPSA-N |
