tert-butyl 4-[[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]carbonyl]piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]carbonyl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[4-(4-bromophenyl)sulfonyl-1,4-diazepane-1-carbonyl]piperazine-1-carboxylate CAS Name: 4-[[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-oxomethyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[4-(4-bromophenyl)sulfonyl-1,4-diazepane-1-carbonyl]piperazine-1-carboxylate Traditional Name: 4-(4-brosyl-1,4-diazepane-1-carbonyl)piperazine-1-carboxylic acid tert-butyl ester Formula: C21H31BrN4O5S MolecularWeight: 531.46364

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CC1)C(=O)N2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)Br

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C(=O)N2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)Br

InChI

InChI=1S/C21H31BrN4O5S/c1-21(2,3)31-20(28)25-13-11-24(12-14-25)19(27)23-9-4-10-26(16-15-23)32(29,30)18-7-5-17(22)6-8-18/h5-8H,4,9-16H2,1-3H3