D1C
Summary
| Name: | 4-[({[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]sulfamoyl}amino)methyl]benzenesulfonamide |
| Formula: | C16 H19 F3 N4 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 452.472 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[({[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]sulfamoyl}amino)methyl]benzenesulfonamide |
| OpenEye OEToolkits | 1.7.6 | 4-[[[(2R)-2-azanyl-3-[2,4,5-tris(fluoranyl)phenyl]propyl]sulfamoylamino]methyl]benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(N)c1ccc(cc1)CNS(=O)(=O)NCC(N)Cc2cc(F)c(F)cc2F |
| InChI | InChI | 1.03 | InChI=1S/C16H19F3N4O4S2/c17-14-7-16(19)15(18)6-11(14)5-12(20)9-23-29(26,27)22-8-10-1-3-13(4-2-10)28(21,24)25/h1-4,6-7,12,22-23H,5,8-9,20H2,(H2,21,24,25)/t12-/m1/s1 |
| InChIKey | InChI | 1.03 | DJEOZKIXGQHLQG-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](CN[S](=O)(=O)NCc1ccc(cc1)[S](N)(=O)=O)Cc2cc(F)c(F)cc2F |
| SMILES | CACTVS | 3.370 | N[CH](CN[S](=O)(=O)NCc1ccc(cc1)[S](N)(=O)=O)Cc2cc(F)c(F)cc2F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1CNS(=O)(=O)NC[C@@H](Cc2cc(c(cc2F)F)F)N)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1CNS(=O)(=O)NCC(Cc2cc(c(cc2F)F)F)N)S(=O)(=O)N |
