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

Systemtic Name: phenyl 4-[2-(methylsulfanylsulfonylamino)-5-propyl-phenyl]piperazine-2-sulfonate Openeye Name: phenyl 4-[2-(methylsulfanylsulfonylamino)-5-propyl-phenyl]piperazine-2-sulfonate CAS Name: 4-[2-[(methylthio)sulfonylamino]-5-propylphenyl]-2-piperazinesulfonic acid phenyl ester IUPAC Name: phenyl 4-[2-(methylsulfanylsulfonylamino)-5-propylphenyl]piperazine-2-sulfonate Traditional Name: 4-[2-[(methylthio)sulfonylamino]-5-propyl-phenyl]piperazine-2-sulfonic acid phenyl ester Formula: C20H27N3O5S3 MolecularWeight: 485.64048

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC(=C(C=C1)NS(=O)(=O)SC)N2CCNC(C2)S(=O)(=O)OC3=CC=CC=C3

Isomeric SMILES

CCCC1=CC(=C(C=C1)NS(=O)(=O)SC)N2CCNC(C2)S(=O)(=O)OC3=CC=CC=C3

InChI

InChI=1S/C20H27N3O5S3/c1-3-7-16-10-11-18(22-31(26,27)29-2)19(14-16)23-13-12-21-20(15-23)30(24,25)28-17-8-5-4-6-9-17/h4-6,8-11,14,20-22H,3,7,12-13,15H2,1-2H3