methyl 5-[[4-(2-chloranyl-4-methylsulfonyl-phenyl)carbonyl-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

Systemtic Name: methyl 5-[[4-(2-chloranyl-4-methylsulfonyl-phenyl)carbonyl-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Openeye Name: methyl 5-[[4-(2-chloro-4-methylsulfonyl-benzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate CAS Name: 5-[[4-[(2-chloro-4-methylsulfonylphenyl)-oxomethyl]-1,4-diazepan-1-yl]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-(2-chloro-4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Traditional Name: 5-[[4-(2-chloro-4-mesyl-benzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid methyl ester Formula: C20H23ClN2O6S MolecularWeight: 454.92442

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=O)C3=C(C=C(C=C3)S(=O)(=O)C)Cl

Isomeric SMILES

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=O)C3=C(C=C(C=C3)S(=O)(=O)C)Cl

InChI

InChI=1S/C20H23ClN2O6S/c1-28-20(25)18-7-4-14(29-18)13-22-8-3-9-23(11-10-22)19(24)16-6-5-15(12-17(16)21)30(2,26)27/h4-7,12H,3,8-11,13H2,1-2H3