[2-[[2-(cyclopropylamino)-2-oxidanylidene-ethyl]-methyl-amino]-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [2-[[2-(cyclopropylamino)-2-oxidanylidene-ethyl]-methyl-amino]-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-[[2-(cyclopropylamino)-2-oxo-ethyl]-methyl-amino]-2-oxo-ethyl] 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] ester IUPAC Name: [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [2-[[2-(cyclopropylamino)-2-keto-ethyl]-methyl-amino]-2-keto-ethyl] ester Formula: C21H29N3O6S MolecularWeight: 451.53646

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC(=O)NC1CC1)C(=O)COC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CN(CC(=O)NC1CC1)C(=O)COC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C21H29N3O6S/c1-23(14-19(25)22-17-8-9-17)20(26)15-30-21(27)16-6-10-18(11-7-16)31(28,29)24-12-4-2-3-5-13-24/h6-7,10-11,17H,2-5,8-9,12-15H2,1H3,(H,22,25)