AQ2
Summary
Name: | N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-[2-(1-methylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide |
Formula: | C21 H25 N3 O4 S2 |
Formal charge: | 0 |
Formula weight: | 447.571 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-[2-(propan-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide |
OpenEye OEToolkits | 1.9.2 | N-[1,1-bis(oxidanylidene)thian-4-yl]-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=S4(=O)CCC(NS(=O)(=O)c3ccc(c2ccnc1nc(cc12)C(C)C)cc3)CC4 |
InChI | InChI | 1.03 | InChI=1S/C21H25N3O4S2/c1-14(2)20-13-19-18(7-10-22-21(19)23-20)15-3-5-17(6-4-15)30(27,28)24-16-8-11-29(25,26)12-9-16/h3-7,10,13-14,16,24H,8-9,11-12H2,1-2H3,(H,22,23) |
InChIKey | InChI | 1.03 | QBYYCHRRPPTEBG-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1[nH]c2nccc(c3ccc(cc3)[S](=O)(=O)NC4CC[S](=O)(=O)CC4)c2c1 |
SMILES | CACTVS | 3.385 | CC(C)c1[nH]c2nccc(c3ccc(cc3)[S](=O)(=O)NC4CC[S](=O)(=O)CC4)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)c1cc2c(ccnc2[nH]1)c3ccc(cc3)S(=O)(=O)NC4CCS(=O)(=O)CC4 |
SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)c1cc2c(ccnc2[nH]1)c3ccc(cc3)S(=O)(=O)NC4CCS(=O)(=O)CC4 |