7-[4-(2-methylsulfanylethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylic acid

Systemtic Name: 7-[4-(2-methylsulfanylethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylic acid Openeye Name: 7-[4-(2-methylsulfanylethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylic acid CAS Name: 1-methylsulfonyl-7-[4-[2-(methylthio)ethoxy]phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid IUPAC Name: 7-[4-(2-methylsulfanylethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylic acid Traditional Name: 1-mesyl-7-[4-[2-(methylthio)ethoxy]phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid Formula: C21H23NO5S2 MolecularWeight: 433.54102

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Descriptors Computed from Structure

Canonical SMILES:

CSCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCC(=C3)C(=O)O)S(=O)(=O)C

Isomeric SMILES

CSCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCC(=C3)C(=O)O)S(=O)(=O)C

InChI

InChI=1S/C21H23NO5S2/c1-28-12-11-27-19-6-3-15(4-7-19)16-5-8-20-18(13-16)14-17(21(23)24)9-10-22(20)29(2,25)26/h3-8,13-14H,9-12H2,1-2H3,(H,23,24)