TRISODIUM 4-[[4-CHLORO-6-[[3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOL-4-YL]AZO]BENZENESULPHONATE

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

Structure

InChI Key XZLLBKAMQLLLGF-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC3=NC(Cl)=NC(=N3)NC4=CC=CC(=C4)S(=O)(=O)CCOS(=O)(=O)[O-])C5=CC=C(C=C5)S(=O)(=O)[O-]
InChI
InChI=1/C27H24ClN9O13S4.3Na/c1-15-23(24(38)37(36-15)18-6-8-19(9-7-18)52(41,42)43)35-34-21-14-17(5-10-22(21)53(44,45)46)30-27-32-25(28)31-26(33-27)29-16-3-2-4-20(13-16)51(39,40)12-11-50-54(47,48)49;;;/h2-10,13-14,23H,11-12H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,29,30,31,32,33);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H24ClN9O13S4
Molecular Weight 910.95
AlogP -8.2
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 341.55
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 84000-62-4
NORMAN SUSDAT
PubChem 11970760
CONTENTS