ethanedioic acid; ethyl 4-[4-(phenylmethyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate

Systemtic Name: ethanedioic acid; ethyl 4-[4-(phenylmethyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate Openeye Name: ethyl 4-(4-benzylsulfonylpiperazin-1-yl)piperidine-1-carboxylate; oxalic acid CAS Name: oxalic acid; 4-[4-(phenylmethyl)sulfonyl-1-piperazinyl]-1-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-(4-benzylsulfonylpiperazin-1-yl)piperidine-1-carboxylate; oxalic acid Traditional Name: 4-(4-benzylsulfonylpiperazino)piperidine-1-carboxylic acid ethyl ester; oxalic acid Formula: C21H31N3O8S MolecularWeight: 485.55114

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCC(CC1)N2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3.C(=O)(C(=O)O)O

Isomeric SMILES

CCOC(=O)N1CCC(CC1)N2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3.C(=O)(C(=O)O)O

InChI

InChI=1S/C19H29N3O4S.C2H2O4/c1-2-26-19(23)21-10-8-18(9-11-21)20-12-14-22(15-13-20)27(24,25)16-17-6-4-3-5-7-17;3-1(4)2(5)6/h3-7,18H,2,8-16H2,1H3;(H,3,4)(H,5,6)