[2-[[5-(azepan-1-ylsulfonyl)-2-chloranyl-phenyl]amino]-2-oxidanylidene-ethyl] 1-methylpyrrole-2-carboxylate

Systemtic Name: [2-[[5-(azepan-1-ylsulfonyl)-2-chloranyl-phenyl]amino]-2-oxidanylidene-ethyl] 1-methylpyrrole-2-carboxylate Openeye Name: [2-[5-(azepan-1-ylsulfonyl)-2-chloro-anilino]-2-oxo-ethyl] 1-methylpyrrole-2-carboxylate CAS Name: 1-methyl-2-pyrrolecarboxylic acid [2-[5-(1-azepanylsulfonyl)-2-chloroanilino]-2-oxoethyl] ester IUPAC Name: [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate Traditional Name: 1-methylpyrrole-2-carboxylic acid [2-[5-(azepan-1-ylsulfonyl)-2-chloro-anilino]-2-keto-ethyl] ester Formula: C20H24ClN3O5S MolecularWeight: 453.93966

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24ClN3O5S/c1-23-10-6-7-18(23)20(26)29-14-19(25)22-17-13-15(8-9-16(17)21)30(27,28)24-11-4-2-3-5-12-24/h6-10,13H,2-5,11-12,14H2,1H3,(H,22,25)