2,3-dihydro-1,4-benzodioxin-3-ylmethyl 3-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid 2,3-dihydro-1,4-benzodioxin-3-ylmethyl ester IUPAC Name: 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid 2,3-dihydro-1,4-benzodioxin-3-ylmethyl ester Formula: C22H25NO6S MolecularWeight: 431.502

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)OCC3COC4=CC=CC=C4O3

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)OCC3COC4=CC=CC=C4O3

InChI

InChI=1S/C22H25NO6S/c24-22(28-16-18-15-27-20-10-3-4-11-21(20)29-18)17-8-7-9-19(14-17)30(25,26)23-12-5-1-2-6-13-23/h3-4,7-11,14,18H,1-2,5-6,12-13,15-16H2