Y2Q
Summary
| Name: | (1H-benzotriazol-5-yl)[(3aR,5r,6aS)-5-[2-(3,5-dichlorophenyl)ethanesulfonyl]hexahydrocyclopenta[c]pyrrol-2(1H)-yl]methanone |
| Formula: | C22 H22 Cl2 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 493.406 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1H-benzotriazol-5-yl)[(3aR,5r,6aS)-5-[2-(3,5-dichlorophenyl)ethanesulfonyl]hexahydrocyclopenta[c]pyrrol-2(1H)-yl]methanone |
| OpenEye OEToolkits | 2.0.7 | [(3~{a}~{S},6~{a}~{R})-5-[2-[3,5-bis(chloranyl)phenyl]ethylsulfonyl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrol-2-yl]-(1~{H}-benzotriazol-5-yl)methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cc(cc(Cl)c1)CCS(=O)(=O)C1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1 |
| InChI | InChI | 1.06 | InChI=1S/C22H22Cl2N4O3S/c23-17-5-13(6-18(24)10-17)3-4-32(30,31)19-7-15-11-28(12-16(15)8-19)22(29)14-1-2-20-21(9-14)26-27-25-20/h1-2,5-6,9-10,15-16,19H,3-4,7-8,11-12H2,(H,25,26,27) |
| InChIKey | InChI | 1.06 | WHPLZWPELMTYQP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cc(Cl)cc(CC[S](=O)(=O)C2C[C@H]3CN(C[C@H]3C2)C(=O)c4ccc5[nH]nnc5c4)c1 |
| SMILES | CACTVS | 3.385 | Clc1cc(Cl)cc(CC[S](=O)(=O)C2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5[nH]nnc5c4)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C(=O)N3C[C@H]4CC(C[C@H]4C3)S(=O)(=O)CCc5cc(cc(c5)Cl)Cl)nn[nH]2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C(=O)N3CC4CC(CC4C3)S(=O)(=O)CCc5cc(cc(c5)Cl)Cl)nn[nH]2 |
