[2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] 3,3-dimethylbutanoate

Systemtic Name: [2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] 3,3-dimethylbutanoate Openeye Name: [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-oxo-ethyl] 3,3-dimethylbutanoate CAS Name: 3,3-dimethylbutanoic acid [2-[3-(1-azepanylsulfonyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 3,3-dimethylbutanoate Traditional Name: 3,3-dimethylbutyric acid [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C21H32N2O5S MolecularWeight: 424.55418

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)COC(=O)CC(C)(C)C)S(=O)(=O)N2CCCCCC2

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)COC(=O)CC(C)(C)C)S(=O)(=O)N2CCCCCC2

InChI

InChI=1S/C21H32N2O5S/c1-16-9-10-17(22-19(24)15-28-20(25)14-21(2,3)4)13-18(16)29(26,27)23-11-7-5-6-8-12-23/h9-10,13H,5-8,11-12,14-15H2,1-4H3,(H,22,24)