N3-(2-(((HEPTADECAFLUOROOCTYL)SULFONYL)METHYLAMINO)ETHYL)-N1-(2-(((HEPTADECAFLUOROOCTYL)SULFONYL)PROPYLAMINO)ETHYL)-4-METHYL-1,3-BENZENEDICARBOXAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60880966

Structure

InChI Key TZGYROAPHGJQIG-UHFFFAOYSA-N
Smiles FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)S(=O)(=O)N(CCNC(=O)C=1C=C(C=CC1C)C(=O)NCCN(CCC)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C
InChI
InChI=1S/C33H26F34N4O6S2/c1-4-9-71(79(76,77)33(66,67)29(56,57)25(48,49)21(40,41)19(36,37)23(44,45)27(52,53)31(61,62)63)11-8-68-16(72)14-6-5-13(2)15(12-14)17(73)69-7-10-70(3)78(74,75)32(64,65)28(54,55)24(46,47)20(38,39)18(34,35)22(42,43)26(50,51)30(58,59)60/h5-6,12H,4,7-11H2,1-3H3,(H,68,72)(H,69,73)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H26F34N4O6S2
Molecular Weight 1284.08
AlogP 11.84
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 26.0
Polar Surface Area 139.94
Heavy Atoms 79.0

Cross References

Resources Reference
CAS NUMBER 73019-20-2
NORMAN SUSDAT
PubChem 44148143
ChemSpider 35788161.0
CONTENTS