4-methoxy-3-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-benzoic acid

Systemtic Name: 4-methoxy-3-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-benzoic acid Openeye Name: 4-methoxy-3-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-benzoic acid CAS Name: 4-methoxy-3-[[2-(4-methoxyphenyl)-1-azepanyl]sulfonyl]benzoic acid IUPAC Name: 4-methoxy-3-[2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzoic acid Traditional Name: 4-methoxy-3-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-benzoic acid Formula: C21H25NO6S MolecularWeight: 419.4913

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2CCCCCN2S(=O)(=O)C3=C(C=CC(=C3)C(=O)O)OC

Isomeric SMILES

COC1=CC=C(C=C1)C2CCCCCN2S(=O)(=O)C3=C(C=CC(=C3)C(=O)O)OC

InChI

InChI=1S/C21H25NO6S/c1-27-17-10-7-15(8-11-17)18-6-4-3-5-13-22(18)29(25,26)20-14-16(21(23)24)9-12-19(20)28-2/h7-12,14,18H,3-6,13H2,1-2H3,(H,23,24)