2-bromanylaniline; tert-butyl 4-(2-acetamidophenyl)sulfonyl-1-methyl-piperidin-1-ium-1-carboxylate

Systemtic Name: 2-bromanylaniline; tert-butyl 4-(2-acetamidophenyl)sulfonyl-1-methyl-piperidin-1-ium-1-carboxylate Openeye Name: 2-bromoaniline; tert-butyl 4-(2-acetamidophenyl)sulfonyl-1-methyl-piperidin-1-ium-1-carboxylate CAS Name: 4-(2-acetamidophenyl)sulfonyl-1-methyl-1-piperidin-1-iumcarboxylic acid tert-butyl ester; 2-bromoaniline IUPAC Name: 2-bromoaniline; tert-butyl 4-(2-acetamidophenyl)sulfonyl-1-methylpiperidin-1-ium-1-carboxylate Traditional Name: 4-(2-acetamidophenyl)sulfonyl-1-methyl-piperidin-1-ium-1-carboxylic acid tert-butyl ester; (2-bromophenyl)amine Formula: C25H35BrN3O5S+ MolecularWeight: 569.5315

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=CC=C1S(=O)(=O)C2CC[N+](CC2)(C)C(=O)OC(C)(C)C.C1=CC=C(C(=C1)N)Br

Isomeric SMILES

CC(=O)NC1=CC=CC=C1S(=O)(=O)C2CC[N+](CC2)(C)C(=O)OC(C)(C)C.C1=CC=C(C(=C1)N)Br

InChI

InChI=1S/C19H28N2O5S.C6H6BrN/c1-14(22)20-16-8-6-7-9-17(16)27(24,25)15-10-12-21(5,13-11-15)18(23)26-19(2,3)4;7-5-3-1-2-4-6(5)8/h6-9,15H,10-13H2,1-5H3;1-4H,8H2/p+1