7-[(2-methylsulfonylphenyl)carbonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid

Systemtic Name: 7-[(2-methylsulfonylphenyl)carbonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid Openeye Name: 7-[(2-methylsulfonylbenzoyl)amino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid CAS Name: 7-[[(2-methylsulfonylphenyl)-oxomethyl]amino]-3,4-dihydro-2H-1,5-benzodioxepin-8-carboxylic acid IUPAC Name: 7-[(2-methylsulfonylbenzoyl)amino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid Traditional Name: 7-[(2-mesylbenzoyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-8-carboxylic acid Formula: C18H17NO7S MolecularWeight: 391.39508

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=CC=C1C(=O)NC2=CC3=C(C=C2C(=O)O)OCCCO3

Isomeric SMILES

CS(=O)(=O)C1=CC=CC=C1C(=O)NC2=CC3=C(C=C2C(=O)O)OCCCO3

InChI

InChI=1S/C18H17NO7S/c1-27(23,24)16-6-3-2-5-11(16)17(20)19-13-10-15-14(9-12(13)18(21)22)25-7-4-8-26-15/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,19,20)(H,21,22)