[2-(1-adamantyl)-2-oxidanylidene-ethyl] 4-chloranyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

Systemtic Name: [2-(1-adamantyl)-2-oxidanylidene-ethyl] 4-chloranyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Openeye Name: [2-(1-adamantyl)-2-oxo-ethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate CAS Name: 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-(1-adamantyl)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Traditional Name: 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-(1-adamantyl)-2-keto-ethyl] ester Formula: C28H30ClNO5S MolecularWeight: 528.0595

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=C(C=CC(=C3)C(=O)OCC(=O)C45CC6CC(C4)CC(C6)C5)Cl

Isomeric SMILES

C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=C(C=CC(=C3)C(=O)OCC(=O)C45CC6CC(C4)CC(C6)C5)Cl

InChI

InChI=1S/C28H30ClNO5S/c29-24-6-5-22(12-25(24)36(33,34)30-8-7-21-3-1-2-4-23(21)16-30)27(32)35-17-26(31)28-13-18-9-19(14-28)11-20(10-18)15-28/h1-6,12,18-20H,7-11,13-17H2