DAW
Summary
| Name: | N-[(S)-(1-{2-oxo-2-[(3-sulfanylpropyl)amino]ethyl}-1H-1,2,3-triazol-5-yl)(phenyl)methyl]-4-sulfamoylbenzamide |
| Formula: | C21 H24 N6 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 488.583 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(S)-(1-{2-oxo-2-[(3-sulfanylpropyl)amino]ethyl}-1H-1,2,3-triazol-5-yl)(phenyl)methyl]-4-sulfamoylbenzamide |
| OpenEye OEToolkits | 1.7.2 | N-[(S)-[3-[2-oxidanylidene-2-(3-sulfanylpropylamino)ethyl]-1,2,3-triazol-4-yl]-phenyl-methyl]-4-sulfamoyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCCS)Cn1nncc1C(c2ccccc2)NC(=O)c3ccc(cc3)S(=O)(=O)N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[S](=O)(=O)c1ccc(cc1)C(=O)N[C@@H](c2ccccc2)c3cnnn3CC(=O)NCCCS |
| SMILES | CACTVS | 3.370 | N[S](=O)(=O)c1ccc(cc1)C(=O)N[CH](c2ccccc2)c3cnnn3CC(=O)NCCCS |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)[C@@H](c2cnnn2CC(=O)NCCCS)NC(=O)c3ccc(cc3)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)C(c2cnnn2CC(=O)NCCCS)NC(=O)c3ccc(cc3)S(=O)(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C21H24N6O4S2/c22-33(30,31)17-9-7-16(8-10-17)21(29)25-20(15-5-2-1-3-6-15)18-13-24-26-27(18)14-19(28)23-11-4-12-32/h1-3,5-10,13,20,32H,4,11-12,14H2,(H,23,28)(H,25,29)(H2,22,30,31)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | SQLGLXFRIDQRKD-FQEVSTJZSA-N |
