(2S)-1-(5-bromanyl-6-chloranyl-pyridin-3-yl)oxy-3-phenyl-propan-2-amine; 4-methylbenzenesulfonic acid

Systemtic Name: (2S)-1-(5-bromanyl-6-chloranyl-pyridin-3-yl)oxy-3-phenyl-propan-2-amine; 4-methylbenzenesulfonic acid Openeye Name: (2S)-1-[(5-bromo-6-chloro-3-pyridyl)oxy]-3-phenyl-propan-2-amine; 4-methylbenzenesulfonic acid CAS Name: (2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-phenyl-2-propanamine; 4-methylbenzenesulfonic acid IUPAC Name: (2S)-1-(5-bromo-6-chloropyridin-3-yl)oxy-3-phenylpropan-2-amine; 4-methylbenzenesulfonic acid Traditional Name: [(1S)-1-benzyl-2-[(5-bromo-6-chloro-3-pyridyl)oxy]ethyl]amine; tosylic acid Formula: C21H22BrClN2O4S MolecularWeight: 513.83238

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)CC(COC2=CC(=C(N=C2)Cl)Br)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)C[C@@H](COC2=CC(=C(N=C2)Cl)Br)N

InChI

InChI=1S/C14H14BrClN2O.C7H8O3S/c15-13-7-12(8-18-14(13)16)19-9-11(17)6-10-4-2-1-3-5-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,7-8,11H,6,9,17H2;2-5H,1H3,(H,8,9,10)/t11-;/m0./s1