methyl 4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]carbonyl]benzoate

Systemtic Name: methyl 4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]carbonyl]benzoate Openeye Name: methyl 4-[4-(p-tolylsulfonyl)-1,4-diazepane-1-carbonyl]benzoate CAS Name: 4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carbonyl]benzoate Traditional Name: 4-(4-tosyl-1,4-diazepane-1-carbonyl)benzoic acid methyl ester Formula: C21H24N2O5S MolecularWeight: 416.49066

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)C3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)C3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C21H24N2O5S/c1-16-4-10-19(11-5-16)29(26,27)23-13-3-12-22(14-15-23)20(24)17-6-8-18(9-7-17)21(25)28-2/h4-11H,3,12-15H2,1-2H3