[2-[[4-(azepan-1-ylsulfonyl)phenyl]amino]-2-oxidanylidene-ethyl] 1-methylpyrrole-2-carboxylate

Systemtic Name: [2-[[4-(azepan-1-ylsulfonyl)phenyl]amino]-2-oxidanylidene-ethyl] 1-methylpyrrole-2-carboxylate Openeye Name: [2-[4-(azepan-1-ylsulfonyl)anilino]-2-oxo-ethyl] 1-methylpyrrole-2-carboxylate CAS Name: 1-methyl-2-pyrrolecarboxylic acid [2-[4-(1-azepanylsulfonyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[4-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate Traditional Name: 1-methylpyrrole-2-carboxylic acid [2-[4-(azepan-1-ylsulfonyl)anilino]-2-keto-ethyl] ester Formula: C20H25N3O5S MolecularWeight: 419.4946

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=CC=C1C(=O)OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CN1C=CC=C1C(=O)OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C20H25N3O5S/c1-22-12-6-7-18(22)20(25)28-15-19(24)21-16-8-10-17(11-9-16)29(26,27)23-13-4-2-3-5-14-23/h6-12H,2-5,13-15H2,1H3,(H,21,24)