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

Systemtic Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] ester IUPAC Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid [2-keto-2-(piperonylamino)ethyl] ester Formula: C23H26N2O7S MolecularWeight: 474.52674

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)OCC(=O)NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)OCC(=O)NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C23H26N2O7S/c26-22(24-14-17-8-9-20-21(12-17)32-16-31-20)15-30-23(27)18-6-5-7-19(13-18)33(28,29)25-10-3-1-2-4-11-25/h5-9,12-13H,1-4,10-11,14-16H2,(H,24,26)