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

Systemtic Name: phenyl 3-[3-(phenylmethyl)piperazin-1-yl]-4-(propan-2-ylsulfonylsulfonylamino)benzenesulfonate Openeye Name: phenyl 3-(3-benzylpiperazin-1-yl)-4-(isopropylsulfonylsulfonylamino)benzenesulfonate CAS Name: 3-[3-(phenylmethyl)-1-piperazinyl]-4-(propan-2-ylsulfonylsulfonylamino)benzenesulfonic acid phenyl ester IUPAC Name: phenyl 3-(3-benzylpiperazin-1-yl)-4-(propan-2-ylsulfonylsulfonylamino)benzenesulfonate Traditional Name: 3-(3-benzylpiperazino)-4-(isopropylsulfonylsulfonylamino)benzenesulfonic acid phenyl ester Formula: C26H31N3O7S3 MolecularWeight: 593.73524

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)S(=O)(=O)NC1=C(C=C(C=C1)S(=O)(=O)OC2=CC=CC=C2)N3CCNC(C3)CC4=CC=CC=C4

Isomeric SMILES

CC(C)S(=O)(=O)S(=O)(=O)NC1=C(C=C(C=C1)S(=O)(=O)OC2=CC=CC=C2)N3CCNC(C3)CC4=CC=CC=C4

InChI

InChI=1S/C26H31N3O7S3/c1-20(2)38(32,33)39(34,35)28-25-14-13-24(37(30,31)36-23-11-7-4-8-12-23)18-26(25)29-16-15-27-22(19-29)17-21-9-5-3-6-10-21/h3-14,18,20,22,27-28H,15-17,19H2,1-2H3