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

Systemtic Name: N-[2-[[(Z)-2-methyl-3-(4-methylsulfanylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide Openeye Name: N-[2-[[(Z)-2-methyl-3-(4-methylsulfanylphenyl)allyl]amino]ethyl]isoquinoline-5-sulfonamide CAS Name: N-[2-[[(Z)-2-methyl-3-[4-(methylthio)phenyl]prop-2-enyl]amino]ethyl]-5-isoquinolinesulfonamide IUPAC Name: N-[2-[[(Z)-2-methyl-3-(4-methylsulfanylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide Traditional Name: N-[2-[[(Z)-2-methyl-3-[4-(methylthio)phenyl]allyl]amino]ethyl]isoquinoline-5-sulfonamide Formula: C22H25N3O2S2 MolecularWeight: 427.5828

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CC1=CC=C(C=C1)SC)CNCCNS(=O)(=O)C2=CC=CC3=C2C=CN=C3

Isomeric SMILES

C/C(=C/C1=CC=C(C=C1)SC)/CNCCNS(=O)(=O)C2=CC=CC3=C2C=CN=C3

InChI

InChI=1S/C22H25N3O2S2/c1-17(14-18-6-8-20(28-2)9-7-18)15-24-12-13-25-29(26,27)22-5-3-4-19-16-23-11-10-21(19)22/h3-11,14,16,24-25H,12-13,15H2,1-2H3/b17-14-