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

Systemtic Name: phenyl 3-(2-methylpropyl)-4-[3-(phenylsulfonyl)piperazin-1-yl]benzenesulfonate Openeye Name: phenyl 4-[3-(benzenesulfonyl)piperazin-1-yl]-3-isobutyl-benzenesulfonate CAS Name: 4-[3-(benzenesulfonyl)-1-piperazinyl]-3-(2-methylpropyl)benzenesulfonic acid phenyl ester IUPAC Name: phenyl 4-[3-(benzenesulfonyl)piperazin-1-yl]-3-(2-methylpropyl)benzenesulfonate Traditional Name: 4-(3-besylpiperazino)-3-isobutyl-benzenesulfonic acid phenyl ester Formula: C26H30N2O5S2 MolecularWeight: 514.6568

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H30N2O5S2/c1-20(2)17-21-18-24(35(31,32)33-22-9-5-3-6-10-22)13-14-25(21)28-16-15-27-26(19-28)34(29,30)23-11-7-4-8-12-23/h3-14,18,20,26-27H,15-17,19H2,1-2H3