ethanedioic acid; ethyl 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate

Systemtic Name: ethanedioic acid; ethyl 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate; oxalic acid CAS Name: 4-[[4-(1-cyclohex-3-enylmethyl)-1-piperazinyl]sulfonyl]benzoic acid ethyl ester; oxalic acid IUPAC Name: ethyl 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate; oxalic acid Traditional Name: 4-[4-(cyclohex-3-en-1-ylmethyl)piperazino]sulfonylbenzoic acid ethyl ester; oxalic acid Formula: C22H30N2O8S MolecularWeight: 482.5472

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC3CCC=CC3.C(=O)(C(=O)O)O

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC3CCC=CC3.C(=O)(C(=O)O)O

InChI

InChI=1S/C20H28N2O4S.C2H2O4/c1-2-26-20(23)18-8-10-19(11-9-18)27(24,25)22-14-12-21(13-15-22)16-17-6-4-3-5-7-17;3-1(4)2(5)6/h3-4,8-11,17H,2,5-7,12-16H2,1H3;(H,3,4)(H,5,6)