902
Summary
| Name: | {[5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-2-(2H-TETRAZOL-5-YL)-3-THIENYL]OXY}ACETIC ACID |
| Formula: | C25 H25 Br N6 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 633.537 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | {[5-(3-{[1-(benzylsulfonyl)piperidin-4-yl]amino}phenyl)-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxy}acetic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[4-bromo-5-[3-[[1-(phenylmethylsulfonyl)piperidin-4-yl]amino]phenyl]-2-(2H-1,2,3,4-tetrazol-5-yl)thiophen-3-yl]oxyethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(N4CCC(Nc1cccc(c1)c2sc(c(OCC(=O)O)c2Br)c3nnnn3)CC4)Cc5ccccc5 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)COc1c(Br)c(sc1c2n[nH]nn2)c3cccc(NC4CCN(CC4)[S](=O)(=O)Cc5ccccc5)c3 |
| SMILES | CACTVS | 3.341 | OC(=O)COc1c(Br)c(sc1c2n[nH]nn2)c3cccc(NC4CCN(CC4)[S](=O)(=O)Cc5ccccc5)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CS(=O)(=O)N2CCC(CC2)Nc3cccc(c3)c4c(c(c(s4)c5n[nH]nn5)OCC(=O)O)Br |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CS(=O)(=O)N2CCC(CC2)Nc3cccc(c3)c4c(c(c(s4)c5n[nH]nn5)OCC(=O)O)Br |
| InChI | InChI | 1.03 | InChI=1S/C25H25BrN6O5S2/c26-21-22(37-14-20(33)34)24(25-28-30-31-29-25)38-23(21)17-7-4-8-19(13-17)27-18-9-11-32(12-10-18)39(35,36)15-16-5-2-1-3-6-16/h1-8,13,18,27H,9-12,14-15H2,(H,33,34)(H,28,29,30,31) |
| InChIKey | InChI | 1.03 | XUNHAAXAXQCMHA-UHFFFAOYSA-N |
