SODIUM 4-CHLORO-3-[4-[[3-[[(2-ETHYLPHENYL)AMINO]SULPHONYL]-P-TOLYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key NSGYEWXPLHIUCR-UHFFFAOYSA-M
Smiles [Na+].O=C1N(N=C(C)C1N=NC2=CC=C(C(=C2)S(=O)(=O)NC=3C=CC=CC3CC)C)C4=CC(=CC=C4Cl)S(=O)(=O)[O-]
InChI
InChI=1/C25H24ClN5O6S2.Na/c1-4-17-7-5-6-8-21(17)30-38(33,34)23-13-18(10-9-15(23)2)27-28-24-16(3)29-31(25(24)32)22-14-19(39(35,36)37)11-12-20(22)26;/h5-14,24,30H,4H2,1-3H3,(H,35,36,37);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H24ClN5O6S2
Molecular Weight 611.07
AlogP 1.79
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 160.76
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 94278-14-5
NORMAN SUSDAT
PubChem 3024236
CONTENTS