N-[5-[[4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-1-OXOBUTYL]AMINO]-2-CHLOROPHENYL]-4,4-DIMETHYL-3-OXO-2-[4-[[4-(PHENYLMETHOXY)PHENYL]SULPHONYL]PHENOXY]VALERAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80865558

Structure

InChI Key AHFGXYNQFIKDFT-UHFFFAOYSA-N
Smiles O=C(NC1=CC=C(Cl)C(=C1)NC(=O)C(OC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(OCC=4C=CC=CC4)C=C3)C(=O)C(C)(C)C)CCCOC5=CC=C(C=C5C(C)(C)CC)C(C)(C)CC
InChI
InChI=1/C52H61ClN2O8S/c1-10-51(6,7)36-19-30-45(42(32-36)52(8,9)11-2)61-31-15-18-46(56)54-37-20-29-43(53)44(33-37)55-49(58)47(48(57)50(3,4)5)63-39-23-27-41(28-24-39)64(59,60)40-25-21-38(22-26-40)62-34-35-16-13-12-14-17-35/h12-14,16-17,19-30,32-33,47H,10-11,15,18,31,34H2,1-9H3,(H,54,56)(H,55,58)

Physicochemical Descriptors

Property Name Value
Molecular Formula C52H61ClN2O8S
Molecular Weight 908.38
AlogP 13.23
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 20.0
Polar Surface Area 144.08
Heavy Atoms 64.0

Cross References

Resources Reference
CAS NUMBER 30744-85-5
NORMAN SUSDAT
PubChem 161672
CONTENTS