VZ1
Summary
| Name: | 4-{[(2-{[(3,5-dimethylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide |
| Formula: | C17 H22 N4 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 426.51 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(2-{[(3,5-dimethylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide |
| OpenEye OEToolkits | 2.0.7 | 1-(3,5-dimethylphenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2c(NC(NCCS(Nc1ccc(S(=O)(=O)N)cc1)(=O)=O)=O)cc(cc2C)C |
| InChI | InChI | 1.03 | InChI=1S/C17H22N4O5S2/c1-12-9-13(2)11-15(10-12)20-17(22)19-7-8-27(23,24)21-14-3-5-16(6-4-14)28(18,25)26/h3-6,9-11,21H,7-8H2,1-2H3,(H2,18,25,26)(H2,19,20,22) |
| InChIKey | InChI | 1.03 | BZBHIVDNNVDCQT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(C)cc(NC(=O)NCC[S](=O)(=O)Nc2ccc(cc2)[S](N)(=O)=O)c1 |
| SMILES | CACTVS | 3.385 | Cc1cc(C)cc(NC(=O)NCC[S](=O)(=O)Nc2ccc(cc2)[S](N)(=O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1)NC(=O)NCCS(=O)(=O)Nc2ccc(cc2)S(=O)(=O)N)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1)NC(=O)NCCS(=O)(=O)Nc2ccc(cc2)S(=O)(=O)N)C |
