GDJ
Summary
| Name: | N-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-2-(4-ethylpiperazin-1-yl)ethanamide |
| Formula: | C35 H41 N7 O8 S2 |
| Formal charge: | 0 |
| Formula weight: | 751.872 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-2-(4-ethylpiperazin-1-yl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C35H41N7O8S2/c1-3-39-18-20-40(21-19-39)24-35(45)38-25-8-12-27(13-9-25)51(46,47)41(22-33(36)43)31-16-17-32(30-7-5-4-6-29(30)31)42(23-34(37)44)52(48,49)28-14-10-26(50-2)11-15-28/h4-17H,3,18-24H2,1-2H3,(H2,36,43)(H2,37,44)(H,38,45) |
| InChIKey | InChI | 1.03 | KTGQNHLFJOVZNG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1CCN(CC1)CC(=O)Nc2ccc(cc2)[S](=O)(=O)N(CC(N)=O)c3ccc(N(CC(N)=O)[S](=O)(=O)c4ccc(OC)cc4)c5ccccc35 |
| SMILES | CACTVS | 3.385 | CCN1CCN(CC1)CC(=O)Nc2ccc(cc2)[S](=O)(=O)N(CC(N)=O)c3ccc(N(CC(N)=O)[S](=O)(=O)c4ccc(OC)cc4)c5ccccc35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN1CCN(CC1)CC(=O)Nc2ccc(cc2)S(=O)(=O)N(CC(=O)N)c3ccc(c4c3cccc4)N(CC(=O)N)S(=O)(=O)c5ccc(cc5)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN1CCN(CC1)CC(=O)Nc2ccc(cc2)S(=O)(=O)N(CC(=O)N)c3ccc(c4c3cccc4)N(CC(=O)N)S(=O)(=O)c5ccc(cc5)OC |
