2-[1-[cyano-(2-iodanylphenyl)methyl]piperidin-2-yl]propyl 4-methylbenzenesulfonate

Systemtic Name: 2-[1-[cyano-(2-iodanylphenyl)methyl]piperidin-2-yl]propyl 4-methylbenzenesulfonate Openeye Name: 2-[1-[cyano-(2-iodophenyl)methyl]-2-piperidyl]propyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 2-[1-[cyano-(2-iodophenyl)methyl]-2-piperidinyl]propyl ester IUPAC Name: 2-[1-[cyano-(2-iodophenyl)methyl]piperidin-2-yl]propyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 2-[1-[cyano-(2-iodophenyl)methyl]-2-piperidyl]propyl ester Formula: C23H27IN2O3S MolecularWeight: 538.44155

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC(C)C2CCCCN2C(C#N)C3=CC=CC=C3I

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(C)C2CCCCN2C(C#N)C3=CC=CC=C3I

InChI

InChI=1S/C23H27IN2O3S/c1-17-10-12-19(13-11-17)30(27,28)29-16-18(2)22-9-5-6-14-26(22)23(15-25)20-7-3-4-8-21(20)24/h3-4,7-8,10-13,18,22-23H,5-6,9,14,16H2,1-2H3