N-(TERT-BUTYL)-5-[[(DIMETHYLAMINO)SULPHONYL]AMINO]-4-[[4-[[1-(4,5-DIMETHYL-3,6-DIOXO-2-PROPYLCYCLOHEXA-1,4-DIEN-1-YL)TETRADECYL]SULPHONYL]PHENYL]AZO]-1-HYDROXYNAPHTHALENE-2-SULPHONAMIDE

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

Structure

InChI Key RGVSARPLXBIGQG-UHFFFAOYSA-N
Smiles O=C1C(=C(C(=O)C(=C1CCC)C(CCCCCCCCCCCCC)S(=O)(=O)C2=CC=C(N=NC3=CC(=C(O)C=4C=CC=C(NS(=O)(=O)N(C)C)C34)S(=O)(=O)NC(C)(C)C)C=C2)C)C
InChI
InChI=1/C47H67N5O9S3/c1-10-12-13-14-15-16-17-18-19-20-21-26-40(43-36(23-11-2)44(53)32(3)33(4)45(43)54)62(56,57)35-29-27-34(28-30-35)48-49-39-31-41(63(58,59)51-47(5,6)7)46(55)37-24-22-25-38(42(37)39)50-64(60,61)52(8)9/h22,24-25,27-31,40,50-51,55H,10-21,23,26H2,1-9H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H67N5O9S3
Molecular Weight 941.41
AlogP 10.68
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 24.0
Polar Surface Area 208.81
Heavy Atoms 64.0

Cross References

Resources Reference
CAS NUMBER 84360-90-7
NORMAN SUSDAT
PubChem 3019845
CONTENTS