1-methylsulfonyl-7-(4-propoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid

Systemtic Name: 1-methylsulfonyl-7-(4-propoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid Openeye Name: 1-methylsulfonyl-7-(4-propoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid CAS Name: 1-methylsulfonyl-7-(4-propoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid IUPAC Name: 1-methylsulfonyl-7-(4-propoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid Traditional Name: 1-mesyl-7-(4-propoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid Formula: C21H23NO5S MolecularWeight: 401.47602

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCC(=C3)C(=O)O)S(=O)(=O)C

Isomeric SMILES

CCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCC(=C3)C(=O)O)S(=O)(=O)C

InChI

InChI=1S/C21H23NO5S/c1-3-12-27-19-7-4-15(5-8-19)16-6-9-20-18(13-16)14-17(21(23)24)10-11-22(20)28(2,25)26/h4-9,13-14H,3,10-12H2,1-2H3,(H,23,24)