phenyl 3-(2-methylpropyl)-4-[3-(phenylmethyl)piperazin-1-yl]benzenesulfonate

Systemtic Name: phenyl 3-(2-methylpropyl)-4-[3-(phenylmethyl)piperazin-1-yl]benzenesulfonate Openeye Name: phenyl 4-(3-benzylpiperazin-1-yl)-3-isobutyl-benzenesulfonate CAS Name: 3-(2-methylpropyl)-4-[3-(phenylmethyl)-1-piperazinyl]benzenesulfonic acid phenyl ester IUPAC Name: phenyl 4-(3-benzylpiperazin-1-yl)-3-(2-methylpropyl)benzenesulfonate Traditional Name: 4-(3-benzylpiperazino)-3-isobutyl-benzenesulfonic acid phenyl ester Formula: C27H32N2O3S MolecularWeight: 464.61958

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=C(C=CC(=C1)S(=O)(=O)OC2=CC=CC=C2)N3CCNC(C3)CC4=CC=CC=C4

Isomeric SMILES

CC(C)CC1=C(C=CC(=C1)S(=O)(=O)OC2=CC=CC=C2)N3CCNC(C3)CC4=CC=CC=C4

InChI

InChI=1S/C27H32N2O3S/c1-21(2)17-23-19-26(33(30,31)32-25-11-7-4-8-12-25)13-14-27(23)29-16-15-28-24(20-29)18-22-9-5-3-6-10-22/h3-14,19,21,24,28H,15-18,20H2,1-2H3