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

Systemtic Name: phenyl 4-[1-(3-ethoxypiperazin-1-yl)-2-[(phenylmethyl)amino]ethyl]benzenesulfonate Openeye Name: phenyl 4-[2-(benzylamino)-1-(3-ethoxypiperazin-1-yl)ethyl]benzenesulfonate CAS Name: 4-[1-(3-ethoxy-1-piperazinyl)-2-[(phenylmethyl)amino]ethyl]benzenesulfonic acid phenyl ester IUPAC Name: phenyl 4-[2-(benzylamino)-1-(3-ethoxypiperazin-1-yl)ethyl]benzenesulfonate Traditional Name: 4-[2-(benzylamino)-1-(3-ethoxypiperazino)ethyl]benzenesulfonic acid phenyl ester Formula: C27H33N3O4S MolecularWeight: 495.63362

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1CN(CCN1)C(CNCC2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)OC4=CC=CC=C4

Isomeric SMILES

CCOC1CN(CCN1)C(CNCC2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)OC4=CC=CC=C4

InChI

InChI=1S/C27H33N3O4S/c1-2-33-27-21-30(18-17-29-27)26(20-28-19-22-9-5-3-6-10-22)23-13-15-25(16-14-23)35(31,32)34-24-11-7-4-8-12-24/h3-16,26-29H,2,17-21H2,1H3