methyl 4-[[4-(3-methylphenyl)carbonyl-1,4-diazepan-1-yl]sulfonyl]benzoate

Systemtic Name: methyl 4-[[4-(3-methylphenyl)carbonyl-1,4-diazepan-1-yl]sulfonyl]benzoate Openeye Name: methyl 4-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzoate CAS Name: 4-[[4-[(3-methylphenyl)-oxomethyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzoate Traditional Name: 4-[(4-m-toluoyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid methyl ester Formula: C21H24N2O5S MolecularWeight: 416.49066

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24N2O5S/c1-16-5-3-6-18(15-16)20(24)22-11-4-12-23(14-13-22)29(26,27)19-9-7-17(8-10-19)21(25)28-2/h3,5-10,15H,4,11-14H2,1-2H3