phenyl 5-ethoxy-2-[3-(phenylmethyl)piperazin-1-yl]benzenesulfonate

Systemtic Name: phenyl 5-ethoxy-2-[3-(phenylmethyl)piperazin-1-yl]benzenesulfonate Openeye Name: phenyl 2-(3-benzylpiperazin-1-yl)-5-ethoxy-benzenesulfonate CAS Name: 5-ethoxy-2-[3-(phenylmethyl)-1-piperazinyl]benzenesulfonic acid phenyl ester IUPAC Name: phenyl 2-(3-benzylpiperazin-1-yl)-5-ethoxybenzenesulfonate Traditional Name: 2-(3-benzylpiperazino)-5-ethoxy-benzenesulfonic acid phenyl ester Formula: C25H28N2O4S MolecularWeight: 452.56582

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC(=C(C=C1)N2CCNC(C2)CC3=CC=CC=C3)S(=O)(=O)OC4=CC=CC=C4

Isomeric SMILES

CCOC1=CC(=C(C=C1)N2CCNC(C2)CC3=CC=CC=C3)S(=O)(=O)OC4=CC=CC=C4

InChI

InChI=1S/C25H28N2O4S/c1-2-30-23-13-14-24(25(18-23)32(28,29)31-22-11-7-4-8-12-22)27-16-15-26-21(19-27)17-20-9-5-3-6-10-20/h3-14,18,21,26H,2,15-17,19H2,1H3