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

Systemtic Name: phenyl 4-[2-(methylsulfanylamino)-1-(4-propan-2-ylsulfonylphenyl)ethyl]piperazine-2-sulfonate Openeye Name: phenyl 4-[1-(4-isopropylsulfonylphenyl)-2-(methylsulfanylamino)ethyl]piperazine-2-sulfonate CAS Name: 4-[2-[(methylthio)amino]-1-(4-propan-2-ylsulfonylphenyl)ethyl]-2-piperazinesulfonic acid phenyl ester IUPAC Name: phenyl 4-[2-(methylsulfanylamino)-1-(4-propan-2-ylsulfonylphenyl)ethyl]piperazine-2-sulfonate Traditional Name: 4-[1-(4-isopropylsulfonylphenyl)-2-[(methylthio)amino]ethyl]piperazine-2-sulfonic acid phenyl ester Formula: C22H31N3O5S3 MolecularWeight: 513.69364

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H31N3O5S3/c1-17(2)32(26,27)20-11-9-18(10-12-20)21(15-24-31-3)25-14-13-23-22(16-25)33(28,29)30-19-7-5-4-6-8-19/h4-12,17,21-24H,13-16H2,1-3H3