bis(2-methylsulfonylethyl) 1-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-2-cyclopropyl-4-(3-oxidanylpropyl)-2H-azocine-6,7-dicarboxylate

Systemtic Name: bis(2-methylsulfonylethyl) 1-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-2-cyclopropyl-4-(3-oxidanylpropyl)-2H-azocine-6,7-dicarboxylate Openeye Name: bis(2-methylsulfonylethyl) 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-cyclopropyl-4-(3-hydroxypropyl)-2H-azocine-6,7-dicarboxylate CAS Name: 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-cyclopropyl-4-(3-hydroxypropyl)-2H-azocine-6,7-dicarboxylic acid bis(2-methylsulfonylethyl) ester IUPAC Name: bis(2-methylsulfonylethyl) 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-cyclopropyl-4-(3-hydroxypropyl)-2H-azocine-6,7-dicarboxylate Traditional Name: 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-cyclopropyl-4-(3-hydroxypropyl)-2H-azocine-6,7-dicarboxylic acid bis(2-mesylethyl) ester Formula: C29H36BrNO11S2 MolecularWeight: 718.63024

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)CCOC(=O)C1=CC(=CC(N(C=C1C(=O)OCCS(=O)(=O)C)CC2=CC3=C(C=C2Br)OCO3)C4CC4)CCCO

Isomeric SMILES

CS(=O)(=O)CCOC(=O)C1=CC(=CC(N(C=C1C(=O)OCCS(=O)(=O)C)CC2=CC3=C(C=C2Br)OCO3)C4CC4)CCCO

InChI

InChI=1S/C29H36BrNO11S2/c1-43(35,36)10-8-39-28(33)22-12-19(4-3-7-32)13-25(20-5-6-20)31(17-23(22)29(34)40-9-11-44(2,37)38)16-21-14-26-27(15-24(21)30)42-18-41-26/h12-15,17,20,25,32H,3-11,16,18H2,1-2H3