SODIUM 4-[[6-ANILINO-4-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]-2-[[1-(2-CHLORO-6-METHYLPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]AMINO]BENZENESULPHONATE

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

Structure

InChI Key BSXNHBQXAYAONA-UHFFFAOYSA-N
Smiles [Na+].CC1=NN(C(=O)C1N=Nc2cc(Nc3nc(Cl)nc(Nc4ccccc4)n3)ccc2[S]([O-])(=O)=O)c5c(C)cccc5Cl
InChI
InChI=1S/C26H21Cl2N9O4S/c1-14-7-6-10-18(27)22(14)37-23(38)21(15(2)36-37)35-34-19-13-17(11-12-20(19)42(39,40)41)30-26-32-24(28)31-25(33-26)29-16-8-4-3-5-9-16/h3-13,21H,1-2H3,(H,39,40,41)(H2,29,30,31,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H21Cl2N9O4S1
Molecular Weight 625.08
AlogP 4.94
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 180.95
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 70209-98-2
NORMAN SUSDAT
CONTENTS