(2S)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-propanenitrile

Systemtic Name: (2S)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-propanenitrile Openeye Name: (2S)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-propanenitrile CAS Name: (2S)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazinyl]-2-methylpropanenitrile IUPAC Name: (2S)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methylpropanenitrile Traditional Name: (2S)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazino]-2-methyl-propionitrile Formula: C17H23N3O4S MolecularWeight: 365.44722

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)OCCCO3)C#N

Isomeric SMILES

C[C@@H](CN1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)OCCCO3)C#N

InChI

InChI=1S/C17H23N3O4S/c1-14(12-18)13-19-5-7-20(8-6-19)25(21,22)15-3-4-16-17(11-15)24-10-2-9-23-16/h3-4,11,14H,2,5-10,13H2,1H3/t14-/m1/s1