[2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] 5-methylpyrazine-2-carboxylate

Systemtic Name: [2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] 5-methylpyrazine-2-carboxylate Openeye Name: [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-oxo-ethyl] 5-methylpyrazine-2-carboxylate CAS Name: 5-methyl-2-pyrazinecarboxylic acid [2-[3-(1-azepanylsulfonyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate Traditional Name: 5-methylpyrazinic acid [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C21H26N4O5S MolecularWeight: 446.51994

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=CN=C(C=N2)C)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=CN=C(C=N2)C)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C21H26N4O5S/c1-15-7-8-17(11-19(15)31(28,29)25-9-5-3-4-6-10-25)24-20(26)14-30-21(27)18-13-22-16(2)12-23-18/h7-8,11-13H,3-6,9-10,14H2,1-2H3,(H,24,26)