A84
Summary
| Name: | 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID |
| Formula: | C22 H25 F N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 432.508 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-[({2-[(1Z)-3-(dimethylamino)prop-1-en-1-yl]-4-fluorophenyl}sulfonyl)amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[[2-[(Z)-3-dimethylaminoprop-1-enyl]-4-fluoro-phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Fc1ccc(c(\C=C/CN(C)C)c1)S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CN(C)C\C=C/c1cc(F)ccc1[S](=O)(=O)Nc2ccc3CCCCc3c2C(O)=O |
| SMILES | CACTVS | 3.341 | CN(C)CC=Cc1cc(F)ccc1[S](=O)(=O)Nc2ccc3CCCCc3c2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN(C)C\C=C/c1cc(ccc1S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN(C)CC=Cc1cc(ccc1S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)F |
| InChI | InChI | 1.03 | InChI=1S/C22H25FN2O4S/c1-25(2)13-5-7-16-14-17(23)10-12-20(16)30(28,29)24-19-11-9-15-6-3-4-8-18(15)21(19)22(26)27/h5,7,9-12,14,24H,3-4,6,8,13H2,1-2H3,(H,26,27)/b7-5- |
| InChIKey | InChI | 1.03 | CTZLIARLNXSXGL-ALCCZGGFSA-N |
