N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]-N-methyl-isoquinoline-5-sulfonamide

Systemtic Name: N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]-N-methyl-isoquinoline-5-sulfonamide Openeye Name: N-[2-[[(E)-3-(4-bromophenyl)allyl]amino]ethyl]-N-methyl-isoquinoline-5-sulfonamide CAS Name: N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]-N-methyl-5-isoquinolinesulfonamide IUPAC Name: N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]-N-methylisoquinoline-5-sulfonamide Traditional Name: N-[2-[[(E)-3-(4-bromophenyl)allyl]amino]ethyl]-N-methyl-isoquinoline-5-sulfonamide Formula: C21H22BrN3O2S MolecularWeight: 459.388014

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCNCC=CC1=CC=C(C=C1)Br)S(=O)(=O)C2=CC=CC3=C2C=CN=C3

Isomeric SMILES

[11CH3]N(CCNC/C=C/C1=CC=C(C=C1)Br)S(=O)(=O)C2=CC=CC3=C2C=CN=C3

InChI

InChI=1S/C21H22BrN3O2S/c1-25(15-14-23-12-3-4-17-7-9-19(22)10-8-17)28(26,27)21-6-2-5-18-16-24-13-11-20(18)21/h2-11,13,16,23H,12,14-15H2,1H3/b4-3+/i1-1