[4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-2-[2-(phenylsulfonyl)piperazin-1-yl]propyl]phenyl] isoquinoline-5-sulfonate

Systemtic Name: [4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-2-[2-(phenylsulfonyl)piperazin-1-yl]propyl]phenyl] isoquinoline-5-sulfonate Openeye Name: [4-[2-[2-(benzenesulfonyl)piperazin-1-yl]-2-[5-isoquinolylsulfonyl(methyl)amino]propyl]phenyl] isoquinoline-5-sulfonate CAS Name: 5-isoquinolinesulfonic acid [4-[2-[2-(benzenesulfonyl)-1-piperazinyl]-2-[5-isoquinolinylsulfonyl(methyl)amino]propyl]phenyl] ester IUPAC Name: [4-[2-[2-(benzenesulfonyl)piperazin-1-yl]-2-[isoquinolin-5-ylsulfonyl(methyl)amino]propyl]phenyl] isoquinoline-5-sulfonate Traditional Name: isoquinoline-5-sulfonic acid [4-[2-(2-besylpiperazino)-2-[5-isoquinolylsulfonyl(methyl)amino]propyl]phenyl] ester Formula: C38H37N5O7S3 MolecularWeight: 771.92468

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)(N4CCNCC4S(=O)(=O)C5=CC=CC=C5)N(C)S(=O)(=O)C6=CC=CC7=C6C=CN=C7

Isomeric SMILES

CC(CC1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)(N4CCNCC4S(=O)(=O)C5=CC=CC=C5)N(C)S(=O)(=O)C6=CC=CC7=C6C=CN=C7

InChI

InChI=1S/C38H37N5O7S3/c1-38(42(2)52(46,47)35-12-6-8-29-25-39-20-18-33(29)35,43-23-22-41-27-37(43)51(44,45)32-10-4-3-5-11-32)24-28-14-16-31(17-15-28)50-53(48,49)36-13-7-9-30-26-40-21-19-34(30)36/h3-21,25-26,37,41H,22-24,27H2,1-2H3