2-methyl-3-(3-methylsulfonylphenyl)carbonyl-5,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]azepine-9-carboxylic acid

Systemtic Name: 2-methyl-3-(3-methylsulfonylphenyl)carbonyl-5,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]azepine-9-carboxylic acid Openeye Name: 2-methyl-3-(3-methylsulfonylbenzoyl)-5,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]azepine-9-carboxylic acid CAS Name: 2-methyl-3-[(3-methylsulfonylphenyl)-oxomethyl]-5,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]azepine-9-carboxylic acid IUPAC Name: 2-methyl-3-(3-methylsulfonylbenzoyl)-5,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]azepine-9-carboxylic acid Traditional Name: 3-(3-mesylbenzoyl)-2-methyl-5,6,7,8-tetrahydro-3H-pyrrol[1,2-a]azepine-9-carboxylic acid Formula: C19H21NO5S MolecularWeight: 375.43874

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(CCCCN2C1C(=O)C3=CC(=CC=C3)S(=O)(=O)C)C(=O)O

Isomeric SMILES

CC1=CC2=C(CCCCN2C1C(=O)C3=CC(=CC=C3)S(=O)(=O)C)C(=O)O

InChI

InChI=1S/C19H21NO5S/c1-12-10-16-15(19(22)23)8-3-4-9-20(16)17(12)18(21)13-6-5-7-14(11-13)26(2,24)25/h5-7,10-11,17H,3-4,8-9H2,1-2H3,(H,22,23)