ER5
Summary
| Name: | 4-[2-[3-(cyclododecylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid |
| Formula: | C27 H35 F3 N2 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 572.703 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 4-[2-[3-(cyclododecylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H35F3N2O4S2/c28-21-22(29)26(38(31,35)36)24(32-20-10-8-6-4-2-1-3-5-7-9-11-20)23(30)25(21)37-17-16-18-12-14-19(15-13-18)27(33)34/h12-15,20,32H,1-11,16-17H2,(H,33,34)(H2,31,35,36) |
| InChIKey | InChI | 1.03 | BMKRNBDPIOXDOC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccc(cc2)C(O)=O)c(F)c1NC3CCCCCCCCCCC3 |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccc(cc2)C(O)=O)c(F)c1NC3CCCCCCCCCCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CCSc2c(c(c(c(c2F)F)S(=O)(=O)N)NC3CCCCCCCCCCC3)F)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CCSc2c(c(c(c(c2F)F)S(=O)(=O)N)NC3CCCCCCCCCCC3)F)C(=O)O |
