2-[[4-(3-acetamido-1-bromanyl-isoquinolin-4-yl)phenyl]-(2-hydroxyethyl)amino]ethyl 4-methylbenzenesulfonate

Systemtic Name: 2-[[4-(3-acetamido-1-bromanyl-isoquinolin-4-yl)phenyl]-(2-hydroxyethyl)amino]ethyl 4-methylbenzenesulfonate Openeye Name: 2-[4-(3-acetamido-1-bromo-4-isoquinolyl)-N-(2-hydroxyethyl)anilino]ethyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 2-[4-(3-acetamido-1-bromo-4-isoquinolinyl)-N-(2-hydroxyethyl)anilino]ethyl ester IUPAC Name: 2-[4-(3-acetamido-1-bromoisoquinolin-4-yl)-N-(2-hydroxyethyl)anilino]ethyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 2-[4-(3-acetamido-1-bromo-4-isoquinolyl)-N-(2-hydroxyethyl)anilino]ethyl ester Formula: C28H28BrN3O5S MolecularWeight: 598.50802

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCN(CCO)C2=CC=C(C=C2)C3=C(N=C(C4=CC=CC=C43)Br)NC(=O)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCN(CCO)C2=CC=C(C=C2)C3=C(N=C(C4=CC=CC=C43)Br)NC(=O)C

InChI

InChI=1S/C28H28BrN3O5S/c1-19-7-13-23(14-8-19)38(35,36)37-18-16-32(15-17-33)22-11-9-21(10-12-22)26-24-5-3-4-6-25(24)27(29)31-28(26)30-20(2)34/h3-14,33H,15-18H2,1-2H3,(H,30,31,34)