2-(4-bromophenyl)sulfanyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-benzoic acid

Systemtic Name: 2-(4-bromophenyl)sulfanyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-benzoic acid Openeye Name: 2-(4-bromophenyl)sulfanyl-5-[(3,5-dimethyl-1-piperidyl)sulfonyl]benzoic acid CAS Name: 2-[(4-bromophenyl)thio]-5-[(3,5-dimethyl-1-piperidinyl)sulfonyl]benzoic acid IUPAC Name: 2-(4-bromophenyl)sulfanyl-5-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoic acid Traditional Name: 2-[(4-bromophenyl)thio]-5-(3,5-dimethylpiperidino)sulfonyl-benzoic acid Formula: C20H22BrNO4S2 MolecularWeight: 484.42698

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(CN(C1)S(=O)(=O)C2=CC(=C(C=C2)SC3=CC=C(C=C3)Br)C(=O)O)C

Isomeric SMILES

CC1CC(CN(C1)S(=O)(=O)C2=CC(=C(C=C2)SC3=CC=C(C=C3)Br)C(=O)O)C

InChI

InChI=1S/C20H22BrNO4S2/c1-13-9-14(2)12-22(11-13)28(25,26)17-7-8-19(18(10-17)20(23)24)27-16-5-3-15(21)4-6-16/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,23,24)