82U
Summary
| Name: | 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid |
| Formula: | C17 H20 N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 364.416 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(N)(=O)c1cc(cc(NCCCC)c1Oc1ccccc1)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) |
| InChIKey | InChI | 1.03 | MAEIEVLCKWDQJH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCNc1cc(cc(c1Oc2ccccc2)[S](N)(=O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CCCCNc1cc(cc(c1Oc2ccccc2)[S](N)(=O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O |
