[4-[hexyl(isoquinolin-5-ylsulfonyl)amino]-2-methyl-butyl] 4-methylbenzenesulfonate

Systemtic Name: [4-[hexyl(isoquinolin-5-ylsulfonyl)amino]-2-methyl-butyl] 4-methylbenzenesulfonate Openeye Name: [4-[hexyl(5-isoquinolylsulfonyl)amino]-2-methyl-butyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-[hexyl(5-isoquinolinylsulfonyl)amino]-2-methylbutyl] ester IUPAC Name: [4-[hexyl(isoquinolin-5-ylsulfonyl)amino]-2-methylbutyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[hexyl(5-isoquinolylsulfonyl)amino]-2-methyl-butyl] ester Formula: C27H36N2O5S2 MolecularWeight: 532.71514

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H36N2O5S2/c1-4-5-6-7-18-29(35(30,31)27-10-8-9-24-20-28-17-15-26(24)27)19-16-23(3)21-34-36(32,33)25-13-11-22(2)12-14-25/h8-15,17,20,23H,4-7,16,18-19,21H2,1-3H3