4-[[3-[[(1,1-DIMETHYLETHYL)AMINO]SULPHONYL]-4-HYDROXY-8-[(METHYLSULPHONYL)AMINO]-1-NAPHTHYL]AZO]BENZENESULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4069717

Structure

InChI Key XFRJLKYCTFMGRC-UHFFFAOYSA-N
Smiles O=S(=O)(O)C1=CC=C(N=NC2=CC(=C(O)C=3C=CC=C(NS(=O)(=O)C)C23)S(=O)(=O)NC(C)(C)C)C=C1
InChI
InChI=1/C21H24N4O8S3/c1-21(2,3)25-35(29,30)18-12-17(23-22-13-8-10-14(11-9-13)36(31,32)33)19-15(20(18)26)6-5-7-16(19)24-34(4,27)28/h5-12,24-26H,1-4H3,(H,31,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24N4O8S3
Molecular Weight 556.08
AlogP 3.66
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 191.66
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 63148-77-6
NORMAN SUSDAT
PubChem 113068
CONTENTS