DODECYL 4-CHLORO-3,5-BIS[[4,4-DIMETHYL-2-[5-(ISOPROPYL)-2-[[(4-TOLYL)SULPHONYL]IMINO]-1,3,4-THIADIAZOLE-3(2H)-YL]-1,3-DIOXOPENTYL]AMINO]BENZOATE

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

Structure

InChI Key BTUQYAJHKIOHHX-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCOC(=O)c1cc(NC(=O)C(N2N=C(SC2=N[S](=O)(=O)c3ccc(C)cc3)C(C)C)C(=O)C(C)(C)C)c(Cl)c(NC(=O)C(N4N=C(SC4=N[S](=O)(=O)c5ccc(C)cc5)C(C)C)C(=O)C(C)(C)C)c1
InChI
InChI=1S/C57H77ClN8O10S4/c1-14-15-16-17-18-19-20-21-22-23-32-76-53(71)39-33-42(59-49(69)45(47(67)56(8,9)10)65-54(77-51(61-65)35(2)3)63-79(72,73)40-28-24-37(6)25-29-40)44(58)43(34-39)60-50(70)46(48(68)57(11,12)13)66-55(78-52(62-66)36(4)5)64-80(74,75)41-30-26-38(7)27-31-41/h24-31,33-36,45-46H,14-23,32H2,1-13H3,(H,59,69)(H,60,70)

Physicochemical Descriptors

Property Name Value
Molecular Formula C57H77Cl1N8O10S4
Molecular Weight 1196.43
AlogP 13.27
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 26.0
Polar Surface Area 254.26
Heavy Atoms 80.0

Cross References

Resources Reference
CAS NUMBER 68588-51-2
NORMAN SUSDAT
CONTENTS