2-[isoquinolin-5-ylsulfonyl-(phenylmethyl)amino]ethyl 4-methylbenzenesulfonate

Systemtic Name: 2-[isoquinolin-5-ylsulfonyl-(phenylmethyl)amino]ethyl 4-methylbenzenesulfonate Openeye Name: 2-[benzyl(5-isoquinolylsulfonyl)amino]ethyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 2-[5-isoquinolinylsulfonyl-(phenylmethyl)amino]ethyl ester IUPAC Name: 2-[benzyl(isoquinolin-5-ylsulfonyl)amino]ethyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 2-[benzyl(5-isoquinolylsulfonyl)amino]ethyl ester Formula: C25H24N2O5S2 MolecularWeight: 496.59846

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCN(CC2=CC=CC=C2)S(=O)(=O)C3=CC=CC4=C3C=CN=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCN(CC2=CC=CC=C2)S(=O)(=O)C3=CC=CC4=C3C=CN=C4

InChI

InChI=1S/C25H24N2O5S2/c1-20-10-12-23(13-11-20)34(30,31)32-17-16-27(19-21-6-3-2-4-7-21)33(28,29)25-9-5-8-22-18-26-15-14-24(22)25/h2-15,18H,16-17,19H2,1H3