3-methyl-1-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonyl-piperazine-2-carboxylic acid

Systemtic Name: 3-methyl-1-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonyl-piperazine-2-carboxylic acid Openeye Name: 3-methyl-1-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonyl-piperazine-2-carboxylic acid CAS Name: 3-methyl-1-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonyl-2-piperazinecarboxylic acid IUPAC Name: 3-methyl-1-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylpiperazine-2-carboxylic acid Traditional Name: 3-methyl-1-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonyl-piperazine-2-carboxylic acid Formula: C21H22N2O5S MolecularWeight: 414.47478

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(N(CCN1)S(=O)(=O)C2=CC=C(C=C2)OCC#CC3=CC=CC=C3)C(=O)O

Isomeric SMILES

CC1C(N(CCN1)S(=O)(=O)C2=CC=C(C=C2)OCC#CC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C21H22N2O5S/c1-16-20(21(24)25)23(14-13-22-16)29(26,27)19-11-9-18(10-12-19)28-15-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,16,20,22H,13-15H2,1H3,(H,24,25)