[1-(1-chloranylisoquinolin-5-yl)sulfonylpiperidin-3-yl] 4-methylbenzenesulfonate

Systemtic Name: [1-(1-chloranylisoquinolin-5-yl)sulfonylpiperidin-3-yl] 4-methylbenzenesulfonate Openeye Name: [1-[(1-chloro-5-isoquinolyl)sulfonyl]-3-piperidyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [1-[(1-chloro-5-isoquinolinyl)sulfonyl]-3-piperidinyl] ester IUPAC Name: [1-(1-chloroisoquinolin-5-yl)sulfonylpiperidin-3-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [1-[(1-chloro-5-isoquinolyl)sulfonyl]-3-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)OC2CCCN(C2)S(=O)(=O)C3=CC=CC4=C3C=CN=C4Cl

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2CCCN(C2)S(=O)(=O)C3=CC=CC4=C3C=CN=C4Cl

InChI

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