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Home> Hot Product Listed T   > T6818992
1209785-27-2 structure

T6818992

Iupac Name:N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-1,3-benzothiazole-2-carboxamide
CAS No.:1209785-27-2
Molecular Weight:467.533
Molecular Formula:C16H16F3NO2S2 (isomer)
Names and Identifiers
Synonyms

AB01306852-01 MCULE-6759709592 MOLPORT-009-565-488 n-(3,3-dimethylbutan-2-yl)-n-methyl-2-[4-methyl-6-oxo-2-(pyridin-4-yl)-1,6-dihydropyrimidin-5-yl]acetamide Z746559912

Inchi
InChI=1S/C23H18FN3O3S2/c24-16-8-11-18(12-9-16)32(29,30)27-13-3-4-15-7-10-17(14-20(15)27)25-22(28)23-26-19-5-1-2-6-21(19)31-23/h1-2,5-12,14H,3-4,13H2,(H,25,28)
InChkey
XUKWYHNJHXHQRQ-UHFFFAOYSA-N
Canonical Smiles
C1CC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)N(C1)S(=O)(=O)C5=CC=C(C=C5)F
Computational chemical data
  • Molecular Weight:467.533g/mol
  • Molecular Formula:C16H16F3NO2S2
  • Compound Is Canonicalized:True
  • Exact Mass:467.077
  • Monoisotopic Mass:467.077
  • Complexity:784
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:116A^2
  • Heavy Atom Count:32
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7MQBgAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFix9AAAHwQQQAAADAjB3gwwwbLIEAqs AyVyVHDD8LBjCjhImDy4ZJgIYKLg0fGUIAhglADoyAcQgIAOCAAAAAQCAQAQAAAACAQCAAAAAAAA AA==
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