[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(1,3-benzodioxol-5-ylamino)-2-oxo-ethyl] 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [2-(1,3-benzodioxol-5-ylamino)-2-keto-ethyl] ester Formula: C22H24N2O7S MolecularWeight: 460.50016

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC(=O)NC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC(=O)NC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H24N2O7S/c25-21(23-17-7-10-19-20(13-17)31-15-30-19)14-29-22(26)16-5-8-18(9-6-16)32(27,28)24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12,14-15H2,(H,23,25)