[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 2-chloranyl-5-(4-phenylpiperazin-1-yl)sulfonyl-benzoate

Systemtic Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 2-chloranyl-5-(4-phenylpiperazin-1-yl)sulfonyl-benzoate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonyl-benzoate CAS Name: 2-chloro-5-[(4-phenyl-1-piperazinyl)sulfonyl]benzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate Traditional Name: 2-chloro-5-(4-phenylpiperazino)sulfonyl-benzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl] ester Formula: C28H28ClN3O5S MolecularWeight: 554.05702

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)C(=O)COC(=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C5=CC=CC=C5)Cl

Isomeric SMILES

C1CN(CC2=CC=CC=C21)C(=O)COC(=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C5=CC=CC=C5)Cl

InChI

InChI=1S/C28H28ClN3O5S/c29-26-11-10-24(38(35,36)32-16-14-30(15-17-32)23-8-2-1-3-9-23)18-25(26)28(34)37-20-27(33)31-13-12-21-6-4-5-7-22(21)19-31/h1-11,18H,12-17,19-20H2