2-NAPHTHALENECARBOXAMIDE, N-[4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]BUTYL]-1-HYDROXY-4-[[[3-[[[4-HYDROXY-8-[[2-(METHYLSULFONYL)-4-NITROPHENYL]AZO]-1-NAPHTHALENYL]AMINO]SULFONYL]PHENYL]SULFONYL]AMINO]-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7069657

Structure

InChI Key HZPBCZNMTORVAS-UHFFFAOYSA-N
Smiles CCC(C)(C)c1cc(c(OCCCCNC(=O)c2c(O)c3ccccc3c(NS(=O)(=O)c3cc(ccc3)S(=O)(=O)N=C3C=CC(=O)c4c3c(NNc3c(cc(cc3)[N+](=O)[O-])S(=O)(=O)C)ccc4)c2)cc1)C(C)(C)CC
InChI
InChI=1S/C54H58N6O12S3/c1-8-53(3,4)34-22-27-48(42(30-34)54(5,6)9-2)72-29-13-12-28-55-52(63)41-33-46(38-18-10-11-19-39(38)51(41)62)59-75(70,71)37-17-14-16-36(32-37)74(68,69)58-45-25-26-47(61)40-20-15-21-44(50(40)45)57-56-43-24-23-35(60(64)65)31-49(43)73(7,66)67/h10-11,14-27,30-33,56-57,59,62H,8-9,12-13,28-29H2,1-7H3,(H,55,63)/b58-45+

Physicochemical Descriptors

Property Name Value
Molecular Formula C54H58N6O12S3
Molecular Weight 1078.33
AlogP 10.57
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 21.0
Polar Surface Area 273.13
Heavy Atoms 75.0

Cross References

Resources Reference
CAS NUMBER 63059-54-1
NORMAN SUSDAT
ChemSpider 7852168.0
CONTENTS