2-bromanyl-5-[3-(phenylmethyl)piperidin-1-yl]sulfonyl-benzoic acid

Systemtic Name: 2-bromanyl-5-[3-(phenylmethyl)piperidin-1-yl]sulfonyl-benzoic acid Openeye Name: 5-[(3-benzyl-1-piperidyl)sulfonyl]-2-bromo-benzoic acid CAS Name: 2-bromo-5-[[3-(phenylmethyl)-1-piperidinyl]sulfonyl]benzoic acid IUPAC Name: 5-(3-benzylpiperidin-1-yl)sulfonyl-2-bromobenzoic acid Traditional Name: 5-(3-benzylpiperidino)sulfonyl-2-bromo-benzoic acid Formula: C19H20BrNO4S MolecularWeight: 438.3354

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)S(=O)(=O)C2=CC(=C(C=C2)Br)C(=O)O)CC3=CC=CC=C3

Isomeric SMILES

C1CC(CN(C1)S(=O)(=O)C2=CC(=C(C=C2)Br)C(=O)O)CC3=CC=CC=C3

InChI

InChI=1S/C19H20BrNO4S/c20-18-9-8-16(12-17(18)19(22)23)26(24,25)21-10-4-7-15(13-21)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,15H,4,7,10-11,13H2,(H,22,23)