[1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl]sulfanylbenzoate

Systemtic Name: [1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl]sulfanylbenzoate Openeye Name: [2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-ethyl]sulfanylbenzoate CAS Name: 2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]thio]benzoic acid [1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate Traditional Name: 2-[[2-(1,3-benzodioxol-5-ylamino)-2-keto-ethyl]thio]benzoic acid [2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C25H28N2O6S MolecularWeight: 484.56462

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCCCCC1)OC(=O)C2=CC=CC=C2SCC(=O)NC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC(C(=O)N1CCCCCC1)OC(=O)C2=CC=CC=C2SCC(=O)NC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C25H28N2O6S/c1-17(24(29)27-12-6-2-3-7-13-27)33-25(30)19-8-4-5-9-22(19)34-15-23(28)26-18-10-11-20-21(14-18)32-16-31-20/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16H2,1H3,(H,26,28)