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

Systemtic Name: phenyl 4-[2-(methylsulfanylamino)-1-(4-propylphenyl)ethyl]piperazine-2-sulfonate Openeye Name: phenyl 4-[2-(methylsulfanylamino)-1-(4-propylphenyl)ethyl]piperazine-2-sulfonate CAS Name: 4-[2-[(methylthio)amino]-1-(4-propylphenyl)ethyl]-2-piperazinesulfonic acid phenyl ester IUPAC Name: phenyl 4-[2-(methylsulfanylamino)-1-(4-propylphenyl)ethyl]piperazine-2-sulfonate Traditional Name: 4-[2-[(methylthio)amino]-1-(4-propylphenyl)ethyl]piperazine-2-sulfonic acid phenyl ester Formula: C22H31N3O3S2 MolecularWeight: 449.62984

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H31N3O3S2/c1-3-7-18-10-12-19(13-11-18)21(16-24-29-2)25-15-14-23-22(17-25)30(26,27)28-20-8-5-4-6-9-20/h4-6,8-13,21-24H,3,7,14-17H2,1-2H3