4-[[5-[[4-(4-BUTYLPHENOXY)-6-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHOPHENYL]AZO]-4,5-DIHYDRO-5-OXO-1-(4-SULPHOPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key WKJKXNDKRUONHJ-UHFFFAOYSA-N
Smiles O=C(O)C1=NN(C(=O)C1N=NC2=CC(=CC=C2S(=O)(=O)O)NC=3N=C(Cl)N=C(N3)OC4=CC=C(C=C4)CCCC)C5=CC=C(C=C5)S(=O)(=O)O
InChI
InChI=1/C29H25ClN8O10S2/c1-2-3-4-16-5-10-19(11-6-16)48-29-33-27(30)32-28(34-29)31-17-7-14-22(50(45,46)47)21(15-17)35-36-23-24(26(40)41)37-38(25(23)39)18-8-12-20(13-9-18)49(42,43)44/h5-15,23H,2-4H2,1H3,(H,40,41)(H,42,43,44)(H,45,46,47)(H,31,32,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H25ClN8O10S2
Molecular Weight 744.08
AlogP 4.26
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 266.59
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 97417-01-1
NORMAN SUSDAT
PubChem 11971424
CONTENTS