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

Systemtic Name: N-[2-[[(E)-4-(4-methylsulfinylphenyl)but-3-en-2-yl]amino]ethyl]isoquinoline-5-sulfonamide Openeye Name: N-[2-[[(E)-1-methyl-3-(4-methylsulfinylphenyl)allyl]amino]ethyl]isoquinoline-5-sulfonamide CAS Name: N-[2-[[(E)-4-(4-methylsulfinylphenyl)but-3-en-2-yl]amino]ethyl]-5-isoquinolinesulfonamide IUPAC Name: N-[2-[[(E)-4-(4-methylsulfinylphenyl)but-3-en-2-yl]amino]ethyl]isoquinoline-5-sulfonamide Traditional Name: N-[2-[[(E)-1-methyl-3-(4-methylsulfinylphenyl)allyl]amino]ethyl]isoquinoline-5-sulfonamide Formula: C22H25N3O3S2 MolecularWeight: 443.5822

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25N3O3S2/c1-17(6-7-18-8-10-20(11-9-18)29(2)26)24-14-15-25-30(27,28)22-5-3-4-19-16-23-13-12-21(19)22/h3-13,16-17,24-25H,14-15H2,1-2H3/b7-6+