3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]propanenitrile; ethanedioic acid

Systemtic Name: 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]propanenitrile; ethanedioic acid Openeye Name: 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]propanenitrile; oxalic acid CAS Name: 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazinyl]propanenitrile; oxalic acid IUPAC Name: 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]propanenitrile; oxalic acid Traditional Name: 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazino]propionitrile; oxalic acid Formula: C18H23N3O8S MolecularWeight: 441.45552

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CCN(CC3)CCC#N)OC1.C(=O)(C(=O)O)O

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CCN(CC3)CCC#N)OC1.C(=O)(C(=O)O)O

InChI

InChI=1S/C16H21N3O4S.C2H2O4/c17-5-1-6-18-7-9-19(10-8-18)24(20,21)14-3-4-15-16(13-14)23-12-2-11-22-15;3-1(4)2(5)6/h3-4,13H,1-2,6-12H2;(H,3,4)(H,5,6)