[3-methyl-5-(3-oxidanylpropoxy)phenyl] 2-(2-ethanoylpiperazin-1-yl)sulfonylbenzenesulfonate

Systemtic Name: [3-methyl-5-(3-oxidanylpropoxy)phenyl] 2-(2-ethanoylpiperazin-1-yl)sulfonylbenzenesulfonate Openeye Name: [3-(3-hydroxypropoxy)-5-methyl-phenyl] 2-(2-acetylpiperazin-1-yl)sulfonylbenzenesulfonate CAS Name: 2-[(2-acetyl-1-piperazinyl)sulfonyl]benzenesulfonic acid [3-(3-hydroxypropoxy)-5-methylphenyl] ester IUPAC Name: [3-(3-hydroxypropoxy)-5-methylphenyl] 2-(2-acetylpiperazin-1-yl)sulfonylbenzenesulfonate Traditional Name: 2-(2-acetylpiperazino)sulfonylbenzenesulfonic acid [3-(3-hydroxypropoxy)-5-methyl-phenyl] ester Formula: C22H28N2O8S2 MolecularWeight: 512.59632

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC=C2S(=O)(=O)N3CCNCC3C(=O)C)OCCCO

Isomeric SMILES

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC=C2S(=O)(=O)N3CCNCC3C(=O)C)OCCCO

InChI

InChI=1S/C22H28N2O8S2/c1-16-12-18(31-11-5-10-25)14-19(13-16)32-34(29,30)22-7-4-3-6-21(22)33(27,28)24-9-8-23-15-20(24)17(2)26/h3-4,6-7,12-14,20,23,25H,5,8-11,15H2,1-2H3