7-[(5-CHLORO-2,6-DIFLUOROPYRIMIDIN-4-YL)AMINO]-4-HYDROXY-3-(2-{4-METHOXY-2-[(SODIOOXY)SULFONYL]PHENYL}DIAZEN-1-YL)NAPHTHALENE-2-SULFONATE

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

Structure

InChI Key KCZOPKRAMYITNC-ZQHSETAFSA-N
Smiles COc1ccc(N=Nc2c(O)c3ccc(Nc4nc(F)nc(F)c4Cl)cc3cc2S(O)(=O)=O)c(c1)S(O)(=O)=O
InChI
InChI=1S/C21H14ClF2N5O8S2/c1-37-11-3-5-13(14(8-11)38(31,32)33)28-29-17-15(39(34,35)36)7-9-6-10(2-4-12(9)18(17)30)25-20-16(22)19(23)26-21(24)27-20/h2-8,30H,1H3,(H,25,26,27)(H,31,32,33)(H,34,35,36)/b29-28+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H14Cl1F2N5O8S2
Molecular Weight 600.99
AlogP 4.93
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 200.73
Heavy Atoms 39.0

Cross References

Resources Reference
NORMAN SUSDAT
ChemSpider 7851839.0
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