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

Systemtic Name: (4-methoxycarbonylphenyl) 4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carboxylate Openeye Name: (4-methoxycarbonylphenyl) 4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carboxylic acid (4-methoxycarbonylphenyl) ester IUPAC Name: (4-methoxycarbonylphenyl) 4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-(4-mesylbenzyl)-1,4-diazepane-1-carboxylic acid (4-carbomethoxyphenyl) ester Formula: C22H26N2O6S MolecularWeight: 446.51664

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)OC(=O)N2CCCN(CC2)CC3=CC=C(C=C3)S(=O)(=O)C

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)OC(=O)N2CCCN(CC2)CC3=CC=C(C=C3)S(=O)(=O)C

InChI

InChI=1S/C22H26N2O6S/c1-29-21(25)18-6-8-19(9-7-18)30-22(26)24-13-3-12-23(14-15-24)16-17-4-10-20(11-5-17)31(2,27)28/h4-11H,3,12-16H2,1-2H3