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

Systemtic Name: [2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] 1-methylpyrazole-4-carboxylate Openeye Name: [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-oxo-ethyl] 1-methylpyrazole-4-carboxylate CAS Name: 1-methyl-4-pyrazolecarboxylic acid [2-[3-(1-azepanylsulfonyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate Traditional Name: 1-methylpyrazole-4-carboxylic acid [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C20H26N4O5S MolecularWeight: 434.50924

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H26N4O5S/c1-15-7-8-17(11-18(15)30(27,28)24-9-5-3-4-6-10-24)22-19(25)14-29-20(26)16-12-21-23(2)13-16/h7-8,11-13H,3-6,9-10,14H2,1-2H3,(H,22,25)