phenyl 4-[1-[3-(phenylmethyl)piperazin-1-yl]-2-(propan-2-ylsulfonylamino)ethyl]benzenesulfonate

Systemtic Name: phenyl 4-[1-[3-(phenylmethyl)piperazin-1-yl]-2-(propan-2-ylsulfonylamino)ethyl]benzenesulfonate Openeye Name: phenyl 4-[1-(3-benzylpiperazin-1-yl)-2-(isopropylsulfonylamino)ethyl]benzenesulfonate CAS Name: 4-[1-[3-(phenylmethyl)-1-piperazinyl]-2-(propan-2-ylsulfonylamino)ethyl]benzenesulfonic acid phenyl ester IUPAC Name: phenyl 4-[1-(3-benzylpiperazin-1-yl)-2-(propan-2-ylsulfonylamino)ethyl]benzenesulfonate Traditional Name: 4-[1-(3-benzylpiperazino)-2-(isopropylsulfonylamino)ethyl]benzenesulfonic acid phenyl ester Formula: C28H35N3O5S2 MolecularWeight: 557.7246

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)NCC(C1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2)N3CCNC(C3)CC4=CC=CC=C4

Isomeric SMILES

CC(C)S(=O)(=O)NCC(C1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2)N3CCNC(C3)CC4=CC=CC=C4

InChI

InChI=1S/C28H35N3O5S2/c1-22(2)37(32,33)30-20-28(31-18-17-29-25(21-31)19-23-9-5-3-6-10-23)24-13-15-27(16-14-24)38(34,35)36-26-11-7-4-8-12-26/h3-16,22,25,28-30H,17-21H2,1-2H3