3-(3,4-dimethylphenyl)sulfanyl-1-[4-(phenylmethyl)sulfonylpiperazin-1-yl]propan-1-one

Systemtic Name: 3-(3,4-dimethylphenyl)sulfanyl-1-[4-(phenylmethyl)sulfonylpiperazin-1-yl]propan-1-one Openeye Name: 1-(4-benzylsulfonylpiperazin-1-yl)-3-(3,4-dimethylphenyl)sulfanyl-propan-1-one CAS Name: 3-[(3,4-dimethylphenyl)thio]-1-[4-(phenylmethyl)sulfonyl-1-piperazinyl]-1-propanone IUPAC Name: 1-(4-benzylsulfonylpiperazin-1-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one Traditional Name: 1-(4-benzylsulfonylpiperazino)-3-[(3,4-dimethylphenyl)thio]propan-1-one Formula: C22H28N2O3S2 MolecularWeight: 432.59932

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)SCCC(=O)N2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3)C

Isomeric SMILES

CC1=C(C=C(C=C1)SCCC(=O)N2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3)C

InChI

InChI=1S/C22H28N2O3S2/c1-18-8-9-21(16-19(18)2)28-15-10-22(25)23-11-13-24(14-12-23)29(26,27)17-20-6-4-3-5-7-20/h3-9,16H,10-15,17H2,1-2H3