3-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-4,5-dimethyl-benzoic acid

Systemtic Name: 3-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-4,5-dimethyl-benzoic acid Openeye Name: 3-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-4,5-dimethyl-benzoic acid CAS Name: 3-[[2-(4-methoxyphenyl)-1-azepanyl]sulfonyl]-4,5-dimethylbenzoic acid IUPAC Name: 3-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-4,5-dimethylbenzoic acid Traditional Name: 3-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-4,5-dimethyl-benzoic acid Formula: C22H27NO5S MolecularWeight: 417.51848

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N2CCCCCC2C3=CC=C(C=C3)OC)C

Isomeric SMILES

CC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N2CCCCCC2C3=CC=C(C=C3)OC)C

InChI

InChI=1S/C22H27NO5S/c1-15-13-18(22(24)25)14-21(16(15)2)29(26,27)23-12-6-4-5-7-20(23)17-8-10-19(28-3)11-9-17/h8-11,13-14,20H,4-7,12H2,1-3H3,(H,24,25)