LGO
Summary
| Name: | 4-{5-phenyl-4-[(4-sulfamoylphenyl)carbamamido]-1H-pyrazol-1-yl}benzene-1-sulfonamide |
| Formula: | C22 H20 N6 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 512.561 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{5-phenyl-4-[(4-sulfamoylphenyl)carbamamido]-1H-pyrazol-1-yl}benzene-1-sulfonamide |
| OpenEye OEToolkits | 2.0.7 | 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-(4-sulfamoylphenyl)urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NS(=O)(=O)c1ccc(cc1)NC(=O)Nc1cnn(c2ccc(cc2)S(N)(=O)=O)c1c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C22H20N6O5S2/c23-34(30,31)18-10-6-16(7-11-18)26-22(29)27-20-14-25-28(21(20)15-4-2-1-3-5-15)17-8-12-19(13-9-17)35(24,32)33/h1-14H,(H2,23,30,31)(H2,24,32,33)(H2,26,27,29) |
| InChIKey | InChI | 1.06 | ZOOBJKVJHXVCFM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(NC(=O)Nc2cnn(c3ccc(cc3)[S](N)(=O)=O)c2c4ccccc4)cc1 |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(NC(=O)Nc2cnn(c3ccc(cc3)[S](N)(=O)=O)c2c4ccccc4)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2c(cnn2c3ccc(cc3)S(=O)(=O)N)NC(=O)Nc4ccc(cc4)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2c(cnn2c3ccc(cc3)S(=O)(=O)N)NC(=O)Nc4ccc(cc4)S(=O)(=O)N |
