DIMETHYL 5-[ETHYL[[4-[[4-HYDROXY-3-[[[2-METHYL-5-(1-OXODODECYL)PHENYL]AMINO]CARBONYL]-1-NAPHTHYL]AZO]PHENYL]SULPHONYL]AMINO]ISOPHTHALATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6069379

Structure

InChI Key BRUWQWPJMQFIFT-UHFFFAOYSA-N
Smiles O=C(OC)C=1C=C(C=C(C1)N(CC)S(=O)(=O)C2=CC=C(N=NC3=CC(C(=O)NC4=CC(=CC=C4C)C(=O)CCCCCCCCCCC)=C(O)C=5C=CC=CC35)C=C2)C(=O)OC
InChI
InChI=1/C48H54N4O9S/c1-6-8-9-10-11-12-13-14-15-20-44(53)33-22-21-32(3)42(30-33)49-46(55)41-31-43(39-18-16-17-19-40(39)45(41)54)51-50-36-23-25-38(26-24-36)62(58,59)52(7-2)37-28-34(47(56)60-4)27-35(29-37)48(57)61-5/h16-19,21-31,54H,6-15,20H2,1-5H3,(H,49,55)

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H54N4O9S
Molecular Weight 862.36
AlogP 11.8
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 21.0
Polar Surface Area 184.59
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 60033-54-7
NORMAN SUSDAT
PubChem 173714
CONTENTS