6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID[4-(4-METHYPHENYLSULFAMOYL)PHENYL]AMIDE

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key XIICUXNZYPXQRY-UHFFFAOYSA-N
Smiles Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3=CN(CCO)c4c(cc(Cl)c5ncccc45)C3=O)cc2)cc1
InChI
InChI=1S/C28H23ClN4O5S/c1-17-4-6-19(7-5-17)32-39(37,38)20-10-8-18(9-11-20)31-28(36)23-16-33(13-14-34)26-21-3-2-12-30-25(21)24(29)15-22(26)27(23)35/h2-12,15-16,32,34H,13-14H2,1H3,(H,31,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H23ClN4O5S
Molecular Weight 563.02
AlogP 3.6
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 137.08
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2260765
PubChem 76333776
CONTENTS