2-[4-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]piperazin-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 2-[4-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]piperazin-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 2-[4-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]piperazin-1-yl]sulfonylbenzonitrile CAS Name: 2-[[4-[3-[(3,4-dimethylphenyl)thio]-1-oxopropyl]-1-piperazinyl]sulfonyl]benzonitrile IUPAC Name: 2-[4-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]piperazin-1-yl]sulfonylbenzonitrile Traditional Name: 2-[4-[3-[(3,4-dimethylphenyl)thio]propanoyl]piperazino]sulfonylbenzonitrile Formula: C22H25N3O3S2 MolecularWeight: 443.5822

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)SCCC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C#N)C

Isomeric SMILES

CC1=C(C=C(C=C1)SCCC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C#N)C

InChI

InChI=1S/C22H25N3O3S2/c1-17-7-8-20(15-18(17)2)29-14-9-22(26)24-10-12-25(13-11-24)30(27,28)21-6-4-3-5-19(21)16-23/h3-8,15H,9-14H2,1-2H3