1-[(2-bromanyl-4,5-dimethoxy-phenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane

Systemtic Name: 1-[(2-bromanyl-4,5-dimethoxy-phenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane Openeye Name: 1-[(2-bromo-4,5-dimethoxy-phenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane CAS Name: 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane IUPAC Name: 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane Traditional Name: 1-(2-bromo-4,5-dimethoxy-benzyl)-4-(4-mesylbenzyl)-1,4-diazepane Formula: C22H29BrN2O4S MolecularWeight: 497.44566

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)CN2CCCN(CC2)CC3=CC=C(C=C3)S(=O)(=O)C)Br)OC

Isomeric SMILES

COC1=C(C=C(C(=C1)CN2CCCN(CC2)CC3=CC=C(C=C3)S(=O)(=O)C)Br)OC

InChI

InChI=1S/C22H29BrN2O4S/c1-28-21-13-18(20(23)14-22(21)29-2)16-25-10-4-9-24(11-12-25)15-17-5-7-19(8-6-17)30(3,26)27/h5-8,13-14H,4,9-12,15-16H2,1-3H3