[2-[(4-bromanyl-3-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

Systemtic Name: [2-[(4-bromanyl-3-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Openeye Name: [2-(4-bromo-3-methyl-anilino)-2-oxo-ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate CAS Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-(4-bromo-3-methylanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Traditional Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-(4-bromo-3-methyl-anilino)-2-keto-ethyl] ester Formula: C25H23BrN2O5S MolecularWeight: 543.42952

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)NC(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCC4=CC=CC=C4C3)Br

Isomeric SMILES

CC1=C(C=CC(=C1)NC(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCC4=CC=CC=C4C3)Br

InChI

InChI=1S/C25H23BrN2O5S/c1-17-13-21(9-10-23(17)26)27-24(29)16-33-25(30)19-7-4-8-22(14-19)34(31,32)28-12-11-18-5-2-3-6-20(18)15-28/h2-10,13-14H,11-12,15-16H2,1H3,(H,27,29)