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

Systemtic Name: N-[2-[[(E)-4-(4-hydroxyphenyl)but-3-en-2-yl]amino]ethyl]isoquinoline-5-sulfonamide Openeye Name: N-[2-[[(E)-3-(4-hydroxyphenyl)-1-methyl-allyl]amino]ethyl]isoquinoline-5-sulfonamide CAS Name: N-[2-[[(E)-4-(4-hydroxyphenyl)but-3-en-2-yl]amino]ethyl]-5-isoquinolinesulfonamide IUPAC Name: N-[2-[[(E)-4-(4-hydroxyphenyl)but-3-en-2-yl]amino]ethyl]isoquinoline-5-sulfonamide Traditional Name: N-[2-[[(E)-3-(4-hydroxyphenyl)-1-methyl-allyl]amino]ethyl]isoquinoline-5-sulfonamide Formula: C21H23N3O3S MolecularWeight: 397.49062

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O3S/c1-16(5-6-17-7-9-19(25)10-8-17)23-13-14-24-28(26,27)21-4-2-3-18-15-22-12-11-20(18)21/h2-12,15-16,23-25H,13-14H2,1H3/b6-5+