ethanedioic acid; 4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: ethanedioic acid; 4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]sulfonylbenzenecarbonitrile Openeye Name: oxalic acid; 4-[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile CAS Name: oxalic acid; 4-[[4-(2-oxolanylmethyl)-1-piperazinyl]sulfonyl]benzonitrile IUPAC Name: oxalic acid; 4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile Traditional Name: oxalic acid; 4-[4-(tetrahydrofurfuryl)piperazino]sulfonylbenzonitrile Formula: C18H23N3O7S MolecularWeight: 425.45612

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(OC1)CN2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C#N.C(=O)(C(=O)O)O

Isomeric SMILES

C1CC(OC1)CN2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C#N.C(=O)(C(=O)O)O

InChI

InChI=1S/C16H21N3O3S.C2H2O4/c17-12-14-3-5-16(6-4-14)23(20,21)19-9-7-18(8-10-19)13-15-2-1-11-22-15;3-1(4)2(5)6/h3-6,15H,1-2,7-11,13H2;(H,3,4)(H,5,6)