ethyl 4-[[4-(4-bromophenyl)sulfanyl-3-nitro-phenyl]carbonylamino]piperidine-1-carboxylate

Systemtic Name: ethyl 4-[[4-(4-bromophenyl)sulfanyl-3-nitro-phenyl]carbonylamino]piperidine-1-carboxylate Openeye Name: ethyl 4-[[4-(4-bromophenyl)sulfanyl-3-nitro-benzoyl]amino]piperidine-1-carboxylate CAS Name: 4-[[[4-[(4-bromophenyl)thio]-3-nitrophenyl]-oxomethyl]amino]-1-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[4-(4-bromophenyl)sulfanyl-3-nitrobenzoyl]amino]piperidine-1-carboxylate Traditional Name: 4-[[4-[(4-bromophenyl)thio]-3-nitro-benzoyl]amino]piperidine-1-carboxylic acid ethyl ester Formula: C21H22BrN3O5S MolecularWeight: 508.38548

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCC(CC1)NC(=O)C2=CC(=C(C=C2)SC3=CC=C(C=C3)Br)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)N1CCC(CC1)NC(=O)C2=CC(=C(C=C2)SC3=CC=C(C=C3)Br)[N+](=O)[O-]

InChI

InChI=1S/C21H22BrN3O5S/c1-2-30-21(27)24-11-9-16(10-12-24)23-20(26)14-3-8-19(18(13-14)25(28)29)31-17-6-4-15(22)5-7-17/h3-8,13,16H,2,9-12H2,1H3,(H,23,26)