4-[[4-[[[4-[[1-(4,5-DIMETHYL-3,6-DIOXO-2-PROPYL-1,4-CYCLOHEXADIEN-1-YL)TETRADECYL]SULPHONYL]PHENYL]AMINO]SULPHONYL]PHENYL]AZO]-4,5-DIHYDRO-N-METHYL-5-OXO-1-PHENYL-1H-PYRAZOLE-3-CARBOXAMIDE

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

Structure

InChI Key RRTWOLVAILJHDL-UHFFFAOYSA-N
Smiles O=C(NC)C1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)S(=O)(=O)C(C=4C(=O)C(=C(C(=O)C4CCC)C)C)CCCCCCCCCCCCC)C=5C=CC=CC5
InChI
InChI=1/C48H60N6O8S2/c1-6-8-9-10-11-12-13-14-15-16-20-24-41(42-40(21-7-2)45(55)33(3)34(4)46(42)56)63(59,60)38-29-27-36(28-30-38)53-64(61,62)39-31-25-35(26-32-39)50-51-44-43(47(57)49-5)52-54(48(44)58)37-22-18-17-19-23-37/h17-19,22-23,25-32,41,44,53H,6-16,20-21,24H2,1-5H3,(H,49,57)

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H60N6O8S2
Molecular Weight 912.39
AlogP 9.52
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 24.0
Polar Surface Area 200.94
Heavy Atoms 64.0

Cross References

Resources Reference
CAS NUMBER 84360-89-4
NORMAN SUSDAT
PubChem 3019844
CONTENTS