4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynyl-piperidine-4-carboxylic acid

Systemtic Name: 4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynyl-piperidine-4-carboxylic acid Openeye Name: 4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynyl-piperidine-4-carboxylic acid CAS Name: 4-[4-[(4-chlorophenyl)thio]phenyl]sulfonyl-1-prop-2-ynyl-4-piperidinecarboxylic acid IUPAC Name: 4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid Traditional Name: 4-[4-[(4-chlorophenyl)thio]phenyl]sulfonyl-1-propargyl-isonipecotic acid Formula: C21H20ClNO4S2 MolecularWeight: 449.9708

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Descriptors Computed from Structure

Canonical SMILES:

C#CCN1CCC(CC1)(C(=O)O)S(=O)(=O)C2=CC=C(C=C2)SC3=CC=C(C=C3)Cl

Isomeric SMILES

C#CCN1CCC(CC1)(C(=O)O)S(=O)(=O)C2=CC=C(C=C2)SC3=CC=C(C=C3)Cl

InChI

InChI=1S/C21H20ClNO4S2/c1-2-13-23-14-11-21(12-15-23,20(24)25)29(26,27)19-9-7-18(8-10-19)28-17-5-3-16(22)4-6-17/h1,3-10H,11-15H2,(H,24,25)