[2-[(4-tert-butylphenyl)methylamino]-2-oxidanylidene-ethyl] isoquinolin-5-ylmethanesulfonate

Systemtic Name: [2-[(4-tert-butylphenyl)methylamino]-2-oxidanylidene-ethyl] isoquinolin-5-ylmethanesulfonate Openeye Name: [2-[(4-tert-butylphenyl)methylamino]-2-oxo-ethyl] 5-isoquinolylmethanesulfonate CAS Name: 5-isoquinolinylmethanesulfonic acid [2-[(4-tert-butylphenyl)methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(4-tert-butylphenyl)methylamino]-2-oxoethyl] isoquinolin-5-ylmethanesulfonate Traditional Name: 5-isoquinolylmethanesulfonic acid [2-[(4-tert-butylbenzyl)amino]-2-keto-ethyl] ester Formula: C23H26N2O4S MolecularWeight: 426.52854

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)CNC(=O)COS(=O)(=O)CC2=CC=CC3=C2C=CN=C3

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)CNC(=O)COS(=O)(=O)CC2=CC=CC3=C2C=CN=C3

InChI

InChI=1S/C23H26N2O4S/c1-23(2,3)20-9-7-17(8-10-20)13-25-22(26)15-29-30(27,28)16-19-6-4-5-18-14-24-12-11-21(18)19/h4-12,14H,13,15-16H2,1-3H3,(H,25,26)