4-[[2-[(5-bromanyl-2-methoxy-phenyl)methylsulfanyl]-3-chloranyl-phenyl]methylamino]piperidine-1-carboxylic acid

Systemtic Name: 4-[[2-[(5-bromanyl-2-methoxy-phenyl)methylsulfanyl]-3-chloranyl-phenyl]methylamino]piperidine-1-carboxylic acid Openeye Name: 4-[[2-[(5-bromo-2-methoxy-phenyl)methylsulfanyl]-3-chloro-phenyl]methylamino]piperidine-1-carboxylic acid CAS Name: 4-[[2-[(5-bromo-2-methoxyphenyl)methylthio]-3-chlorophenyl]methylamino]-1-piperidinecarboxylic acid IUPAC Name: 4-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-chlorophenyl]methylamino]piperidine-1-carboxylic acid Traditional Name: 4-[[2-[(5-bromo-2-methoxy-benzyl)thio]-3-chloro-benzyl]amino]piperidine-1-carboxylic acid Formula: C21H24BrClN2O3S MolecularWeight: 499.84886

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)Br)CSC2=C(C=CC=C2Cl)CNC3CCN(CC3)C(=O)O

Isomeric SMILES

COC1=C(C=C(C=C1)Br)CSC2=C(C=CC=C2Cl)CNC3CCN(CC3)C(=O)O

InChI

InChI=1S/C21H24BrClN2O3S/c1-28-19-6-5-16(22)11-15(19)13-29-20-14(3-2-4-18(20)23)12-24-17-7-9-25(10-8-17)21(26)27/h2-6,11,17,24H,7-10,12-13H2,1H3,(H,26,27)