(2-chlorophenyl)methyl 4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carboxylate

Systemtic Name: (2-chlorophenyl)methyl 4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carboxylate Openeye Name: (2-chlorophenyl)methyl 4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carboxylic acid (2-chlorophenyl)methyl ester IUPAC Name: (2-chlorophenyl)methyl 4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-(4-mesylbenzyl)-1,4-diazepane-1-carboxylic acid (2-chlorobenzyl) ester Formula: C21H25ClN2O4S MolecularWeight: 436.9522

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=C(C=C1)CN2CCCN(CC2)C(=O)OCC3=CC=CC=C3Cl

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)CN2CCCN(CC2)C(=O)OCC3=CC=CC=C3Cl

InChI

InChI=1S/C21H25ClN2O4S/c1-29(26,27)19-9-7-17(8-10-19)15-23-11-4-12-24(14-13-23)21(25)28-16-18-5-2-3-6-20(18)22/h2-3,5-10H,4,11-16H2,1H3