3-[[1-(4,5-DIMETHYL-3,6-DIOXO-2-PROPYLCYCLOHEXA-1,4-DIEN-1-YL)TETRADECYL]SULPHONYL]-N-[5-HYDROXY-8-[[2-(METHYLSULPHONYL)-4-NITROPHENYL]AZO]-1-NAPHTHYL]BENZENESULPHONAMIDE

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

Structure

InChI Key CFCNSPRNIQVZPZ-UHFFFAOYSA-N
Smiles O=C1C(=C(C(=O)C(=C1CCC)C(CCCCCCCCCCCCC)S(=O)(=O)C=2C=CC=C(C2)S(=O)(=O)NC3=CC=CC=4C(O)=CC=C(N=NC5=CC=C(C=C5S(=O)(=O)C)[N+](=O)[O-])C34)C)C
InChI
InChI=1/C48H58N4O11S3/c1-6-8-9-10-11-12-13-14-15-16-17-25-43(46-38(20-7-2)47(54)32(3)33(4)48(46)55)65(60,61)35-21-18-22-36(31-35)66(62,63)51-41-24-19-23-37-42(53)29-28-40(45(37)41)50-49-39-27-26-34(52(56)57)30-44(39)64(5,58)59/h18-19,21-24,26-31,43,51,53H,6-17,20,25H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H59N4O11S3
Molecular Weight 962.33
AlogP 11.5
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 24.0
Polar Surface Area 236.68
Heavy Atoms 66.0

Cross References

Resources Reference
CAS NUMBER 84285-28-9
NORMAN SUSDAT
PubChem 135570489
CONTENTS