[1-(1-chloranylisoquinolin-5-yl)sulfonylpiperidin-4-yl] 4-methylbenzenesulfonate

Systemtic Name: [1-(1-chloranylisoquinolin-5-yl)sulfonylpiperidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [1-[(1-chloro-5-isoquinolyl)sulfonyl]-4-piperidyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [1-[(1-chloro-5-isoquinolinyl)sulfonyl]-4-piperidinyl] ester IUPAC Name: [1-(1-chloroisoquinolin-5-yl)sulfonylpiperidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [1-[(1-chloro-5-isoquinolyl)sulfonyl]-4-piperidyl] ester Formula: C21H21ClN2O5S2 MolecularWeight: 480.98484

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2CCN(CC2)S(=O)(=O)C3=CC=CC4=C3C=CN=C4Cl

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2CCN(CC2)S(=O)(=O)C3=CC=CC4=C3C=CN=C4Cl

InChI

InChI=1S/C21H21ClN2O5S2/c1-15-5-7-17(8-6-15)31(27,28)29-16-10-13-24(14-11-16)30(25,26)20-4-2-3-19-18(20)9-12-23-21(19)22/h2-9,12,16H,10-11,13-14H2,1H3