3-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-N-[4-[[1-[2-[4-(HEXADECYLOXY)PHENYL]-4-METHYL-3,6-DIOXOCYCLOHEXA-1,4-DIEN-1-YL]ETHYL]SULPHONYL]PHENYL]-4-METHOXYBENZENESULPHONAMIDE

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

Structure

InChI Key ODKNTYSGNFUPOI-UHFFFAOYSA-N
Smiles O=C1C=C(C(=O)C(C=2C=CC(OCCCCCCCCCCCCCCCC)=CC2)=C1C(C)S(=O)(=O)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=C(OC)C(N=NC5C(=O)N(N=C5C)C=6C=CC=CC6)=C4)C
InChI
InChI=1/C54H65N5O9S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-35-68-44-29-25-41(26-30-44)51-50(48(60)36-38(2)53(51)61)40(4)69(63,64)45-31-27-42(28-32-45)58-70(65,66)46-33-34-49(67-5)47(37-46)55-56-52-39(3)57-59(54(52)62)43-23-20-19-21-24-43/h19-21,23-34,36-37,40,52,58H,6-18,22,35H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C54H65N5O9S2
Molecular Weight 991.42
AlogP 11.95
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 27.0
Polar Surface Area 190.3
Heavy Atoms 70.0

Cross References

Resources Reference
CAS NUMBER 80396-84-5
NORMAN SUSDAT
PubChem 3018933
CONTENTS