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

Systemtic Name: N-[2-[[(E)-4-(4-cyanophenyl)but-3-en-2-yl]amino]ethyl]isoquinoline-5-sulfonamide Openeye Name: N-[2-[[(E)-3-(4-cyanophenyl)-1-methyl-allyl]amino]ethyl]isoquinoline-5-sulfonamide CAS Name: N-[2-[[(E)-4-(4-cyanophenyl)but-3-en-2-yl]amino]ethyl]-5-isoquinolinesulfonamide IUPAC Name: N-[2-[[(E)-4-(4-cyanophenyl)but-3-en-2-yl]amino]ethyl]isoquinoline-5-sulfonamide Traditional Name: N-[2-[[(E)-3-(4-cyanophenyl)-1-methyl-allyl]amino]ethyl]isoquinoline-5-sulfonamide Formula: C22H22N4O2S MolecularWeight: 406.50068

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H22N4O2S/c1-17(5-6-18-7-9-19(15-23)10-8-18)25-13-14-26-29(27,28)22-4-2-3-20-16-24-12-11-21(20)22/h2-12,16-17,25-26H,13-14H2,1H3/b6-5+