2-methyl-3-(4-propan-2-ylsulfonylphenyl)carbonyl-5,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]azepine-9-carboxylic acid

Systemtic Name: 2-methyl-3-(4-propan-2-ylsulfonylphenyl)carbonyl-5,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]azepine-9-carboxylic acid Openeye Name: 3-(4-isopropylsulfonylbenzoyl)-2-methyl-5,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]azepine-9-carboxylic acid CAS Name: 2-methyl-3-[oxo-(4-propan-2-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]azepine-9-carboxylic acid IUPAC Name: 2-methyl-3-(4-propan-2-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]azepine-9-carboxylic acid Traditional Name: 3-(4-isopropylsulfonylbenzoyl)-2-methyl-5,6,7,8-tetrahydro-3H-pyrrol[1,2-a]azepine-9-carboxylic acid Formula: C21H25NO5S MolecularWeight: 403.4919

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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