[3-[isoquinolin-5-ylsulfonyl(propyl)amino]-2-methyl-propyl] 4-methylbenzenesulfonate

Systemtic Name: [3-[isoquinolin-5-ylsulfonyl(propyl)amino]-2-methyl-propyl] 4-methylbenzenesulfonate Openeye Name: [3-[5-isoquinolylsulfonyl(propyl)amino]-2-methyl-propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-[5-isoquinolinylsulfonyl(propyl)amino]-2-methylpropyl] ester IUPAC Name: [3-[isoquinolin-5-ylsulfonyl(propyl)amino]-2-methylpropyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-[5-isoquinolylsulfonyl(propyl)amino]-2-methyl-propyl] ester Formula: C23H28N2O5S2 MolecularWeight: 476.60882

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Descriptors Computed from Structure

Canonical SMILES:

CCCN(CC(C)COS(=O)(=O)C1=CC=C(C=C1)C)S(=O)(=O)C2=CC=CC3=C2C=CN=C3

Isomeric SMILES

CCCN(CC(C)COS(=O)(=O)C1=CC=C(C=C1)C)S(=O)(=O)C2=CC=CC3=C2C=CN=C3

InChI

InChI=1S/C23H28N2O5S2/c1-4-14-25(31(26,27)23-7-5-6-20-15-24-13-12-22(20)23)16-19(3)17-30-32(28,29)21-10-8-18(2)9-11-21/h5-13,15,19H,4,14,16-17H2,1-3H3