2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanoyl]piperazin-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanoyl]piperazin-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile CAS Name: 2-[[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)-1-oxoethyl]-1-piperazinyl]sulfonyl]benzonitrile IUPAC Name: 2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile Traditional Name: 2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)acetyl]piperazino]sulfonylbenzonitrile Formula: C22H23N3O5S2 MolecularWeight: 473.56512

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)SCC(=O)N3CCN(CC3)S(=O)(=O)C4=CC=CC=C4C#N)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)SCC(=O)N3CCN(CC3)S(=O)(=O)C4=CC=CC=C4C#N)OC1

InChI

InChI=1S/C22H23N3O5S2/c23-15-17-4-1-2-5-21(17)32(27,28)25-10-8-24(9-11-25)22(26)16-31-18-6-7-19-20(14-18)30-13-3-12-29-19/h1-2,4-7,14H,3,8-13,16H2