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

Systemtic Name: [3-(3-azanyloxypropoxy)-5-methyl-phenyl] 2-(2-ethanoylpiperazin-1-yl)sulfonylbenzenesulfonate Openeye Name: [3-(3-aminooxypropoxy)-5-methyl-phenyl] 2-(2-acetylpiperazin-1-yl)sulfonylbenzenesulfonate CAS Name: 2-[(2-acetyl-1-piperazinyl)sulfonyl]benzenesulfonic acid [3-(3-aminooxypropoxy)-5-methylphenyl] ester IUPAC Name: [3-(3-aminooxypropoxy)-5-methylphenyl] 2-(2-acetylpiperazin-1-yl)sulfonylbenzenesulfonate Traditional Name: 2-(2-acetylpiperazino)sulfonylbenzenesulfonic acid [3-(3-aminooxypropoxy)-5-methyl-phenyl] ester Formula: C22H29N3O8S2 MolecularWeight: 527.61096

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H29N3O8S2/c1-16-12-18(31-10-5-11-32-23)14-19(13-16)33-35(29,30)22-7-4-3-6-21(22)34(27,28)25-9-8-24-15-20(25)17(2)26/h3-4,6-7,12-14,20,24H,5,8-11,15,23H2,1-2H3