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

Systemtic Name: ethyl 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-piperidine-4-carboxylate Openeye Name: ethyl 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-piperidine-4-carboxylate CAS Name: 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylate Traditional Name: 1-(4-bromobenzyl)-4-(4-but-2-ynoxyphenyl)sulfonyl-isonipecotic acid ethyl ester Formula: C25H28BrNO5S MolecularWeight: 534.46252

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCN(CC1)CC2=CC=C(C=C2)Br)S(=O)(=O)C3=CC=C(C=C3)OCC#CC

Isomeric SMILES

CCOC(=O)C1(CCN(CC1)CC2=CC=C(C=C2)Br)S(=O)(=O)C3=CC=C(C=C3)OCC#CC

InChI

InChI=1S/C25H28BrNO5S/c1-3-5-18-32-22-10-12-23(13-11-22)33(29,30)25(24(28)31-4-2)14-16-27(17-15-25)19-20-6-8-21(26)9-7-20/h6-13H,4,14-19H2,1-2H3