2-NAPHTHALENECARBOXAMIDE, N-[4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]BUTYL]-4-[[[3-[[[3-[(3-CYANO-4,5-DIHYDRO-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-4-METHOXYPHENYL]SULFONYL]AMINO]PHENYL]SULFONYL]AMINO]-1-HYDROXY-

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

Structure

InChI Key BIBDVUONOGUEJL-UHFFFAOYSA-N
Smiles N#CC1=NN(C(=O)C1N=NC2=CC(=CC=C2OC)S(=O)(=O)NC3=CC=CC(=C3)S(=O)(=O)NC4=CC(C(=O)NCCCCOC5=CC=C(C=C5C(C)(C)CC)C(C)(C)CC)=C(O)C=6C=CC=CC46)C=7C=CC=CC7
InChI
InChI=1/C54H58N8O9S2/c1-8-53(3,4)35-24-26-47(43(30-35)54(5,6)9-2)71-29-16-15-28-56-51(64)42-33-44(40-22-13-14-23-41(40)50(42)63)61-73(68,69)38-21-17-18-36(31-38)60-72(66,67)39-25-27-48(70-7)45(32-39)57-58-49-46(34-55)59-62(52(49)65)37-19-11-10-12-20-37/h10-14,17-27,30-33,49,60-61,63H,8-9,15-16,28-29H2,1-7H3,(H,56,64)

Physicochemical Descriptors

Property Name Value
Molecular Formula C54H58N8O9S2
Molecular Weight 1026.38
AlogP 11.07
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 21.0
Polar Surface Area 244.8
Heavy Atoms 73.0

Cross References

Resources Reference
CAS NUMBER 62592-60-3
NORMAN SUSDAT
PubChem 173864
CONTENTS