4-[(2S)-3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxidanyl-propoxy]benzenecarbonitrile

Systemtic Name: 4-[(2S)-3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxidanyl-propoxy]benzenecarbonitrile Openeye Name: 4-[(2S)-3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxy-propoxy]benzonitrile CAS Name: 4-[(2S)-3-[4-(3,4-dimethoxyphenyl)sulfonyl-1-piperazinyl]-2-hydroxypropoxy]benzonitrile IUPAC Name: 4-[(2S)-3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropoxy]benzonitrile Traditional Name: 4-[(2S)-3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazino]-2-hydroxy-propoxy]benzonitrile Formula: C22H27N3O6S MolecularWeight: 461.53128

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)CC(COC3=CC=C(C=C3)C#N)O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)C[C@@H](COC3=CC=C(C=C3)C#N)O)OC

InChI

InChI=1S/C22H27N3O6S/c1-29-21-8-7-20(13-22(21)30-2)32(27,28)25-11-9-24(10-12-25)15-18(26)16-31-19-5-3-17(14-23)4-6-19/h3-8,13,18,26H,9-12,15-16H2,1-2H3/t18-/m0/s1