Structure details of probe BAY-1797 and control BAY-207
| BAY-1797 | BAY-207 | |
|---|---|---|
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| IUPAC name | (1Z)-N-[4-(3-chlorophenoxy)-3-sulfamoyl-phenyl]-2-phenyl-ethanimidic acid | (1Z)-N-[4-(3-chlorophenoxy)-3-sulfamoyl-phenyl]-1-(2-chlorophenyl)cyclopropanecarboximidic acid |
| Molecular weight | 416.9 g/mol | 477.36 g/mol |
| SMILES | C(C(Nc1ccc(c(c1)S(N)(=O)=O)Oc1cccc(c1)[Cl])=O)c1ccccc1 | C1CC1(C(Nc1ccc(c(c1)S(N)(=O)=O)Oc1cccc(c1)[Cl])=O)c1ccccc1[Cl] |
| InChi | InChI=1S/C20H17ClN2O4S/c21-15-7-4-8-17(12-15)27-18-10-9-16(13-19(18)28(22,25)26)23-20(24)11-14-5-2-1-3-6-14/h1-10,12-13H,11H2,(H,23,24)(H2,22,25,26) | InChI=1S/C22H18Cl2N2O4S/c23-14-4-3-5-16(12-14)30-19-9-8-15(13-20(19)31(25,28)29)26-21(27)22(10-11-22)17-6-1-2-7-18(17)24/h1-9,12-13H,10-11H2,(H,26,27)(H2,25,28,29) |
| InChi key | CSJYMAFXYMYNCK-UHFFFAOYSA-N | JXAOITUGCKTSTF-UHFFFAOYSA-N |
| Molecular formular | C20H17ClN2O4S | C22H18Cl2N2O4S |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 6 | 6 |
| Number of hydrogen bond acceptors | 5 | 5 |
| Number of hydrogen bond donors | 2 | 2 |