2-(3,4-dimethylphenoxy)-1-[4-(phenylsulfonyl)piperazin-1-yl]butan-1-one

Systemtic Name: 2-(3,4-dimethylphenoxy)-1-[4-(phenylsulfonyl)piperazin-1-yl]butan-1-one Openeye Name: 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)butan-1-one CAS Name: 1-[4-(benzenesulfonyl)-1-piperazinyl]-2-(3,4-dimethylphenoxy)-1-butanone IUPAC Name: 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)butan-1-one Traditional Name: 1-(4-besylpiperazino)-2-(3,4-dimethylphenoxy)butan-1-one Formula: C22H28N2O4S MolecularWeight: 416.53372

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)N1CCN(CC1)S(=O)(=O)C2=CC=CC=C2)OC3=CC(=C(C=C3)C)C

Isomeric SMILES

CCC(C(=O)N1CCN(CC1)S(=O)(=O)C2=CC=CC=C2)OC3=CC(=C(C=C3)C)C

InChI

InChI=1S/C22H28N2O4S/c1-4-21(28-19-11-10-17(2)18(3)16-19)22(25)23-12-14-24(15-13-23)29(26,27)20-8-6-5-7-9-20/h5-11,16,21H,4,12-15H2,1-3H3