ethyl 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonyl-piperidine-4-carboxylate

Systemtic Name: ethyl 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonyl-piperidine-4-carboxylate Openeye Name: ethyl 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonyl-piperidine-4-carboxylate CAS Name: 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonyl-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate Traditional Name: 1-(4-bromobenzyl)-4-(4-oct-2-ynoxyphenyl)sulfonyl-isonipecotic acid ethyl ester Formula: C29H36BrNO5S MolecularWeight: 590.56884

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC#CCOC1=CC=C(C=C1)S(=O)(=O)C2(CCN(CC2)CC3=CC=C(C=C3)Br)C(=O)OCC

Isomeric SMILES

CCCCCC#CCOC1=CC=C(C=C1)S(=O)(=O)C2(CCN(CC2)CC3=CC=C(C=C3)Br)C(=O)OCC

InChI

InChI=1S/C29H36BrNO5S/c1-3-5-6-7-8-9-22-36-26-14-16-27(17-15-26)37(33,34)29(28(32)35-4-2)18-20-31(21-19-29)23-24-10-12-25(30)13-11-24/h10-17H,3-7,18-23H2,1-2H3