5-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-2-methyl-benzoic acid

Systemtic Name: 5-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-2-methyl-benzoic acid Openeye Name: 5-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-2-methyl-benzoic acid CAS Name: 5-[[2-(4-methoxyphenyl)-1-azepanyl]sulfonyl]-2-methylbenzoic acid IUPAC Name: 5-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-2-methylbenzoic acid Traditional Name: 5-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-2-methyl-benzoic acid Formula: C21H25NO5S MolecularWeight: 403.4919

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25NO5S/c1-15-7-12-18(14-19(15)21(23)24)28(25,26)22-13-5-3-4-6-20(22)16-8-10-17(27-2)11-9-16/h7-12,14,20H,3-6,13H2,1-2H3,(H,23,24)