4-[4-[3-(3-fluoranyl-4-methoxy-phenyl)propanoyl]piperazin-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 4-[4-[3-(3-fluoranyl-4-methoxy-phenyl)propanoyl]piperazin-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 4-[4-[3-(3-fluoro-4-methoxy-phenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile CAS Name: 4-[[4-[3-(3-fluoro-4-methoxyphenyl)-1-oxopropyl]-1-piperazinyl]sulfonyl]benzonitrile IUPAC Name: 4-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile Traditional Name: 4-[4-[3-(3-fluoro-4-methoxy-phenyl)propanoyl]piperazino]sulfonylbenzonitrile Formula: C21H22FN3O4S MolecularWeight: 431.480483

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C#N)F

Isomeric SMILES

COC1=C(C=C(C=C1)CCC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C#N)F

InChI

InChI=1S/C21H22FN3O4S/c1-29-20-8-4-16(14-19(20)22)5-9-21(26)24-10-12-25(13-11-24)30(27,28)18-6-2-17(15-23)3-7-18/h2-4,6-8,14H,5,9-13H2,1H3