methyl 2-[[4-[(4-acetamidophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate

Systemtic Name: methyl 2-[[4-[(4-acetamidophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate Openeye Name: methyl 2-[[4-[(4-acetamidophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate CAS Name: 2-[[4-[(4-acetamidophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid methyl ester IUPAC Name: methyl 2-[[4-[(4-acetamidophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate Traditional Name: 2-[[4-(4-acetamidobenzyl)-1,4-diazepan-1-yl]sulfonyl]benzoic acid methyl ester Formula: C22H27N3O5S MolecularWeight: 445.53188

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)CN2CCCN(CC2)S(=O)(=O)C3=CC=CC=C3C(=O)OC

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)CN2CCCN(CC2)S(=O)(=O)C3=CC=CC=C3C(=O)OC

InChI

InChI=1S/C22H27N3O5S/c1-17(26)23-19-10-8-18(9-11-19)16-24-12-5-13-25(15-14-24)31(28,29)21-7-4-3-6-20(21)22(27)30-2/h3-4,6-11H,5,12-16H2,1-2H3,(H,23,26)