ethanedioic acid; 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azepane

Systemtic Name: ethanedioic acid; 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azepane Openeye Name: oxalic acid; 1-[1-(p-tolylsulfonyl)-4-piperidyl]azepane CAS Name: 1-[1-(4-methylphenyl)sulfonyl-4-piperidinyl]azepane; oxalic acid IUPAC Name: 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azepane; oxalic acid Traditional Name: oxalic acid; 1-(1-tosyl-4-piperidyl)azepane Formula: C20H30N2O6S MolecularWeight: 426.527

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)N3CCCCCC3.C(=O)(C(=O)O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)N3CCCCCC3.C(=O)(C(=O)O)O

InChI

InChI=1S/C18H28N2O2S.C2H2O4/c1-16-6-8-18(9-7-16)23(21,22)20-14-10-17(11-15-20)19-12-4-2-3-5-13-19;3-1(4)2(5)6/h6-9,17H,2-5,10-15H2,1H3;(H,3,4)(H,5,6)