phenyl 4-[2-(methylsulfanylamino)-1-[3-(phenylsulfonyl)piperazin-1-yl]ethyl]benzenesulfonate

Systemtic Name: phenyl 4-[2-(methylsulfanylamino)-1-[3-(phenylsulfonyl)piperazin-1-yl]ethyl]benzenesulfonate Openeye Name: phenyl 4-[1-[3-(benzenesulfonyl)piperazin-1-yl]-2-(methylsulfanylamino)ethyl]benzenesulfonate CAS Name: 4-[1-[3-(benzenesulfonyl)-1-piperazinyl]-2-[(methylthio)amino]ethyl]benzenesulfonic acid phenyl ester IUPAC Name: phenyl 4-[1-[3-(benzenesulfonyl)piperazin-1-yl]-2-(methylsulfanylamino)ethyl]benzenesulfonate Traditional Name: 4-[1-(3-besylpiperazino)-2-[(methylthio)amino]ethyl]benzenesulfonic acid phenyl ester Formula: C25H29N3O5S3 MolecularWeight: 547.70986

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Descriptors Computed from Structure

Canonical SMILES:

CSNCC(C1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2)N3CCNC(C3)S(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

CSNCC(C1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2)N3CCNC(C3)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C25H29N3O5S3/c1-34-27-18-24(28-17-16-26-25(19-28)35(29,30)22-10-6-3-7-11-22)20-12-14-23(15-13-20)36(31,32)33-21-8-4-2-5-9-21/h2-15,24-27H,16-19H2,1H3