phenyl 4-[1-(3-ethoxypiperazin-1-yl)-2-(methylsulfanylamino)ethyl]benzenesulfonate

Systemtic Name: phenyl 4-[1-(3-ethoxypiperazin-1-yl)-2-(methylsulfanylamino)ethyl]benzenesulfonate Openeye Name: phenyl 4-[1-(3-ethoxypiperazin-1-yl)-2-(methylsulfanylamino)ethyl]benzenesulfonate CAS Name: 4-[1-(3-ethoxy-1-piperazinyl)-2-[(methylthio)amino]ethyl]benzenesulfonic acid phenyl ester IUPAC Name: phenyl 4-[1-(3-ethoxypiperazin-1-yl)-2-(methylsulfanylamino)ethyl]benzenesulfonate Traditional Name: 4-[1-(3-ethoxypiperazino)-2-[(methylthio)amino]ethyl]benzenesulfonic acid phenyl ester Formula: C21H29N3O4S2 MolecularWeight: 451.60266

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1CN(CCN1)C(CNSC)C2=CC=C(C=C2)S(=O)(=O)OC3=CC=CC=C3

Isomeric SMILES

CCOC1CN(CCN1)C(CNSC)C2=CC=C(C=C2)S(=O)(=O)OC3=CC=CC=C3

InChI

InChI=1S/C21H29N3O4S2/c1-3-27-21-16-24(14-13-22-21)20(15-23-29-2)17-9-11-19(12-10-17)30(25,26)28-18-7-5-4-6-8-18/h4-12,20-23H,3,13-16H2,1-2H3