HFF
Summary
| Name: | 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide |
| Synonyms: | (11b-R)-4-oxidanylidene-N-[2-(4-sulfamoylphenyl)ethyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide |
| Formula: | C21 H24 N4 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 444.57 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (11~{b}~{R})-4-oxidanylidene-~{N}-[2-(4-sulfamoylphenyl)ethyl]-3,6,7,11~{b}-tetrahydro-1~{H}-pyrazino[2,1-a]isoquinoline-2-carbothioamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H24N4O3S2/c22-30(27,28)17-7-5-15(6-8-17)9-11-23-21(29)24-13-19-18-4-2-1-3-16(18)10-12-25(19)20(26)14-24/h1-8,19H,9-14H2,(H,23,29)(H2,22,27,28)/t19-/m0/s1 |
| InChIKey | InChI | 1.06 | WAXCPJVEJJWBNS-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(CCNC(=S)N2C[C@@H]3N(CCc4ccccc34)C(=O)C2)cc1 |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(CCNC(=S)N2C[CH]3N(CCc4ccccc34)C(=O)C2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CCN3[C@H]2CN(CC3=O)C(=S)NCCc4ccc(cc4)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CCN3C2CN(CC3=O)C(=S)NCCc4ccc(cc4)S(=O)(=O)N |
