N-[2-[[(E)-4-(4-methylphenyl)but-3-en-2-yl]amino]ethyl]isoquinoline-5-sulfonamide

Systemtic Name: N-[2-[[(E)-4-(4-methylphenyl)but-3-en-2-yl]amino]ethyl]isoquinoline-5-sulfonamide Openeye Name: N-[2-[[(E)-1-methyl-3-(p-tolyl)allyl]amino]ethyl]isoquinoline-5-sulfonamide CAS Name: N-[2-[[(E)-4-(4-methylphenyl)but-3-en-2-yl]amino]ethyl]-5-isoquinolinesulfonamide IUPAC Name: N-[2-[[(E)-4-(4-methylphenyl)but-3-en-2-yl]amino]ethyl]isoquinoline-5-sulfonamide Traditional Name: N-[2-[[(E)-1-methyl-3-(p-tolyl)allyl]amino]ethyl]isoquinoline-5-sulfonamide Formula: C22H25N3O2S MolecularWeight: 395.5178

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC1=CC=C(C=C1)/C=C/C(C)NCCNS(=O)(=O)C2=CC=CC3=C2C=CN=C3

InChI

InChI=1S/C22H25N3O2S/c1-17-6-9-19(10-7-17)11-8-18(2)24-14-15-25-28(26,27)22-5-3-4-20-16-23-13-12-21(20)22/h3-13,16,18,24-25H,14-15H2,1-2H3/b11-8+