[2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(1,3-benzodioxol-5-yl)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] ester IUPAC Name: [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid [2-(1,3-benzodioxol-5-yl)-2-keto-ethyl] ester Formula: C22H23NO7S MolecularWeight: 445.48552

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)OCC(=O)C3=CC4=C(C=C3)OCO4

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)OCC(=O)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H23NO7S/c24-19(16-8-9-20-21(13-16)30-15-29-20)14-28-22(25)17-6-5-7-18(12-17)31(26,27)23-10-3-1-2-4-11-23/h5-9,12-13H,1-4,10-11,14-15H2