
 MLS001239313

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M  END

>  <Chemical Name>
MLS001239313

>  <PubChem CID>
24891997

>  <Formula>
C28H29FN4O3S2

>  <Molecular Weight>
552.683000

>  <IUPAC Name>
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN(C)CCCN(C1=NC2=C(C=CC=C2S1)F)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCC5=CC=CC=C5C4

>  <Isomeric SMILES>
CN(C)CCCN(C1=NC2=C(C=CC=C2S1)F)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCC5=CC=CC=C5C4

>  <InChI Std. ID>
InChI=1S/C28H29FN4O3S2/c1-31(2)16-6-17-33(28-30-26-24(29)9-5-10-25(26)37-28)27(34)21-11-13-23(14-12-21)38(35,36)32-18-15-20-7-3-4-8-22(20)19-32/h3-5,7-14H,6,15-19H2,1-2H3

>  <InChI Key>
CCGFVPDUSVPJFT-UHFFFAOYSA-N

