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

Systemtic Name: methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate Openeye Name: methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate CAS Name: 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate Traditional Name: 2-[[4-(4-mesylbenzyl)-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester Formula: C22H28N2O4S MolecularWeight: 416.53372

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1CN2CCCN(CC2)CC3=CC=C(C=C3)S(=O)(=O)C

Isomeric SMILES

COC(=O)C1=CC=CC=C1CN2CCCN(CC2)CC3=CC=C(C=C3)S(=O)(=O)C

InChI

InChI=1S/C22H28N2O4S/c1-28-22(25)21-7-4-3-6-19(21)17-24-13-5-12-23(14-15-24)16-18-8-10-20(11-9-18)29(2,26)27/h3-4,6-11H,5,12-17H2,1-2H3