phenyl 4-[5-methyl-2-(methylsulfanylsulfonylamino)phenyl]piperazine-2-sulfonate

Systemtic Name: phenyl 4-[5-methyl-2-(methylsulfanylsulfonylamino)phenyl]piperazine-2-sulfonate Openeye Name: phenyl 4-[5-methyl-2-(methylsulfanylsulfonylamino)phenyl]piperazine-2-sulfonate CAS Name: 4-[5-methyl-2-[(methylthio)sulfonylamino]phenyl]-2-piperazinesulfonic acid phenyl ester IUPAC Name: phenyl 4-[5-methyl-2-(methylsulfanylsulfonylamino)phenyl]piperazine-2-sulfonate Traditional Name: 4-[5-methyl-2-[(methylthio)sulfonylamino]phenyl]piperazine-2-sulfonic acid phenyl ester Formula: C18H23N3O5S3 MolecularWeight: 457.58732

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)NS(=O)(=O)SC)N2CCNC(C2)S(=O)(=O)OC3=CC=CC=C3

Isomeric SMILES

CC1=CC(=C(C=C1)NS(=O)(=O)SC)N2CCNC(C2)S(=O)(=O)OC3=CC=CC=C3

InChI

InChI=1S/C18H23N3O5S3/c1-14-8-9-16(20-29(24,25)27-2)17(12-14)21-11-10-19-18(13-21)28(22,23)26-15-6-4-3-5-7-15/h3-9,12,18-20H,10-11,13H2,1-2H3