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

Systemtic Name: N-[2-[[(E)-4-(4-nitrophenyl)but-3-en-2-yl]amino]ethyl]isoquinoline-5-sulfonamide Openeye Name: N-[2-[[(E)-1-methyl-3-(4-nitrophenyl)allyl]amino]ethyl]isoquinoline-5-sulfonamide CAS Name: N-[2-[[(E)-4-(4-nitrophenyl)but-3-en-2-yl]amino]ethyl]-5-isoquinolinesulfonamide IUPAC Name: N-[2-[[(E)-4-(4-nitrophenyl)but-3-en-2-yl]amino]ethyl]isoquinoline-5-sulfonamide Traditional Name: N-[2-[[(E)-1-methyl-3-(4-nitrophenyl)allyl]amino]ethyl]isoquinoline-5-sulfonamide Formula: C21H22N4O4S MolecularWeight: 426.48878

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Descriptors Computed from Structure

Canonical SMILES:

CC(C=CC1=CC=C(C=C1)[N+](=O)[O-])NCCNS(=O)(=O)C2=CC=CC3=C2C=CN=C3

Isomeric SMILES

CC(/C=C/C1=CC=C(C=C1)[N+](=O)[O-])NCCNS(=O)(=O)C2=CC=CC3=C2C=CN=C3

InChI

InChI=1S/C21H22N4O4S/c1-16(5-6-17-7-9-19(10-8-17)25(26)27)23-13-14-24-30(28,29)21-4-2-3-18-15-22-12-11-20(18)21/h2-12,15-16,23-24H,13-14H2,1H3/b6-5+