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

Systemtic Name: [2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] 3-azanylpyrazine-2-carboxylate Openeye Name: [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-oxo-ethyl] 3-aminopyrazine-2-carboxylate CAS Name: 3-amino-2-pyrazinecarboxylic acid [2-[3-(1-azepanylsulfonyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate Traditional Name: 3-aminopyrazinic acid [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C20H25N5O5S MolecularWeight: 447.508

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=NC=CN=C2N)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=NC=CN=C2N)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C20H25N5O5S/c1-14-6-7-15(12-16(14)31(28,29)25-10-4-2-3-5-11-25)24-17(26)13-30-20(27)18-19(21)23-9-8-22-18/h6-9,12H,2-5,10-11,13H2,1H3,(H2,21,23)(H,24,26)