phenyl 4-[2-(methylsulfanylamino)-1-(3-propan-2-ylsulfonylpiperazin-1-yl)ethyl]benzenesulfonate

Systemtic Name: phenyl 4-[2-(methylsulfanylamino)-1-(3-propan-2-ylsulfonylpiperazin-1-yl)ethyl]benzenesulfonate Openeye Name: phenyl 4-[1-(3-isopropylsulfonylpiperazin-1-yl)-2-(methylsulfanylamino)ethyl]benzenesulfonate CAS Name: 4-[2-[(methylthio)amino]-1-(3-propan-2-ylsulfonyl-1-piperazinyl)ethyl]benzenesulfonic acid phenyl ester IUPAC Name: phenyl 4-[2-(methylsulfanylamino)-1-(3-propan-2-ylsulfonylpiperazin-1-yl)ethyl]benzenesulfonate Traditional Name: 4-[1-(3-isopropylsulfonylpiperazino)-2-[(methylthio)amino]ethyl]benzenesulfonic acid phenyl ester Formula: C22H31N3O5S3 MolecularWeight: 513.69364

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)C1CN(CCN1)C(CNSC)C2=CC=C(C=C2)S(=O)(=O)OC3=CC=CC=C3

Isomeric SMILES

CC(C)S(=O)(=O)C1CN(CCN1)C(CNSC)C2=CC=C(C=C2)S(=O)(=O)OC3=CC=CC=C3

InChI

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