[2-[[5-(azepan-1-ylsulfonyl)-2-chloranyl-phenyl]amino]-2-oxidanylidene-ethyl] 1-methylpyrazole-4-carboxylate

Systemtic Name: [2-[[5-(azepan-1-ylsulfonyl)-2-chloranyl-phenyl]amino]-2-oxidanylidene-ethyl] 1-methylpyrazole-4-carboxylate Openeye Name: [2-[5-(azepan-1-ylsulfonyl)-2-chloro-anilino]-2-oxo-ethyl] 1-methylpyrazole-4-carboxylate CAS Name: 1-methyl-4-pyrazolecarboxylic acid [2-[5-(1-azepanylsulfonyl)-2-chloroanilino]-2-oxoethyl] ester IUPAC Name: [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate Traditional Name: 1-methylpyrazole-4-carboxylic acid [2-[5-(azepan-1-ylsulfonyl)-2-chloro-anilino]-2-keto-ethyl] ester Formula: C19H23ClN4O5S MolecularWeight: 454.92772

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(C=N1)C(=O)OCC(=O)NC2=C(C=CC(=C2)S(=O)(=O)N3CCCCCC3)Cl

Isomeric SMILES

CN1C=C(C=N1)C(=O)OCC(=O)NC2=C(C=CC(=C2)S(=O)(=O)N3CCCCCC3)Cl

InChI

InChI=1S/C19H23ClN4O5S/c1-23-12-14(11-21-23)19(26)29-13-18(25)22-17-10-15(6-7-16(17)20)30(27,28)24-8-4-2-3-5-9-24/h6-7,10-12H,2-5,8-9,13H2,1H3,(H,22,25)