VRJ
Summary
| Name: | N-(tert-butylsulfonyl)-4-fluoro-2-{(3S,4R)-4-hydroxy-3-[(pyridin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-7-yl}benzamide |
| Formula: | C26 H27 F N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 498.566 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(tert-butylsulfonyl)-4-fluoro-2-{(3S,4R)-4-hydroxy-3-[(pyridin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-7-yl}benzamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-~{tert}-butylsulfonyl-4-fluoranyl-2-[(3~{S},4~{R})-4-oxidanyl-3-(pyridin-2-ylmethyl)-3,4-dihydro-2~{H}-chromen-7-yl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(C(C)(C)C)NC(=O)c4c(c3ccc1c(OCC(C1O)Cc2ccccn2)c3)cc(cc4)F |
| InChI | InChI | 1.03 | InChI=1S/C26H27FN2O5S/c1-26(2,3)35(32,33)29-25(31)20-10-8-18(27)14-22(20)16-7-9-21-23(13-16)34-15-17(24(21)30)12-19-6-4-5-11-28-19/h4-11,13-14,17,24,30H,12,15H2,1-3H3,(H,29,31)/t17-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | DJXXSNJFTPBZSH-BXKMTCNYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)[S](=O)(=O)NC(=O)c1ccc(F)cc1c2ccc3[C@H](O)[C@H](COc3c2)Cc4ccccn4 |
| SMILES | CACTVS | 3.385 | CC(C)(C)[S](=O)(=O)NC(=O)c1ccc(F)cc1c2ccc3[CH](O)[CH](COc3c2)Cc4ccccn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)S(=O)(=O)NC(=O)c1ccc(cc1c2ccc3c(c2)OC[C@@H]([C@H]3O)Cc4ccccn4)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)S(=O)(=O)NC(=O)c1ccc(cc1c2ccc3c(c2)OCC(C3O)Cc4ccccn4)F |
