A1B80
Summary
| Name: | (2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-[(4-methylbenzene-1-sulfonyl)methyl]acetamide |
| Formula: | C25 H24 Cl N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 510.008 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-[(4-methylbenzene-1-sulfonyl)methyl]acetamide |
| OpenEye OEToolkits | 3.1.0.0 | (2~{R})-2-(6-chloranyl-1~{H}-indazol-4-yl)-2-(2,3-dihydro-1~{H}-isoindol-5-ylamino)-~{N}-[(4-methylphenyl)sulfonylmethyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cc1ccc(cc1)S(=O)(=O)CNC(=O)C(Nc1cc2CNCc2cc1)c1cc(Cl)cc2[NH]ncc12 |
| InChI | InChI | 1.06 | InChI=1S/C25H24ClN5O3S/c1-15-2-6-20(7-3-15)35(33,34)14-28-25(32)24(21-9-18(26)10-23-22(21)13-29-31-23)30-19-5-4-16-11-27-12-17(16)8-19/h2-10,13,24,27,30H,11-12,14H2,1H3,(H,28,32)(H,29,31)/t24-/m1/s1 |
| InChIKey | InChI | 1.06 | LXTWVGVAFKRLDJ-XMMPIXPASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(cc1)[S](=O)(=O)CNC(=O)[C@H](Nc2ccc3CNCc3c2)c4cc(Cl)cc5[nH]ncc45 |
| SMILES | CACTVS | 3.385 | Cc1ccc(cc1)[S](=O)(=O)CNC(=O)[CH](Nc2ccc3CNCc3c2)c4cc(Cl)cc5[nH]ncc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1ccc(cc1)S(=O)(=O)CNC(=O)[C@@H](c2cc(cc3c2cn[nH]3)Cl)Nc4ccc5c(c4)CNC5 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1ccc(cc1)S(=O)(=O)CNC(=O)C(c2cc(cc3c2cn[nH]3)Cl)Nc4ccc5c(c4)CNC5 |
