N-methyl-7-[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide

Systemtic Name: N-methyl-7-[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide Openeye Name: N-methyl-7-[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide CAS Name: N-methyl-7-[2-[[oxo-[3-(trifluoromethylsulfonyl)anilino]methyl]amino]ethyl]-3-isoquinolinecarboxamide IUPAC Name: N-methyl-7-[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide Traditional Name: N-methyl-7-[2-[(3-triflylphenyl)carbamoylamino]ethyl]isoquinoline-3-carboxamide Formula: C21H19F3N4O4S MolecularWeight: 480.46017

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=O)C1=NC=C2C=C(C=CC2=C1)CCNC(=O)NC3=CC(=CC=C3)S(=O)(=O)C(F)(F)F

Isomeric SMILES

CNC(=O)C1=NC=C2C=C(C=CC2=C1)CCNC(=O)NC3=CC(=CC=C3)S(=O)(=O)C(F)(F)F

InChI

InChI=1S/C21H19F3N4O4S/c1-25-19(29)18-10-14-6-5-13(9-15(14)12-27-18)7-8-26-20(30)28-16-3-2-4-17(11-16)33(31,32)21(22,23)24/h2-6,9-12H,7-8H2,1H3,(H,25,29)(H2,26,28,30)