phenyl 4-[1-(4-ethylphenyl)-2-(methylsulfanylamino)ethyl]piperazine-2-sulfonate

Systemtic Name: phenyl 4-[1-(4-ethylphenyl)-2-(methylsulfanylamino)ethyl]piperazine-2-sulfonate Openeye Name: phenyl 4-[1-(4-ethylphenyl)-2-(methylsulfanylamino)ethyl]piperazine-2-sulfonate CAS Name: 4-[1-(4-ethylphenyl)-2-[(methylthio)amino]ethyl]-2-piperazinesulfonic acid phenyl ester IUPAC Name: phenyl 4-[1-(4-ethylphenyl)-2-(methylsulfanylamino)ethyl]piperazine-2-sulfonate Traditional Name: 4-[1-(4-ethylphenyl)-2-[(methylthio)amino]ethyl]piperazine-2-sulfonic acid phenyl ester Formula: C21H29N3O3S2 MolecularWeight: 435.60326

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C(CNSC)N2CCNC(C2)S(=O)(=O)OC3=CC=CC=C3

Isomeric SMILES

CCC1=CC=C(C=C1)C(CNSC)N2CCNC(C2)S(=O)(=O)OC3=CC=CC=C3

InChI

InChI=1S/C21H29N3O3S2/c1-3-17-9-11-18(12-10-17)20(15-23-28-2)24-14-13-22-21(16-24)29(25,26)27-19-7-5-4-6-8-19/h4-12,20-23H,3,13-16H2,1-2H3