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

Systemtic Name: bis(2-methylsulfonylethyl) 1-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-2-methyl-4-(3-oxidanylpropyl)-2H-azocine-6,7-dicarboxylate Openeye Name: bis(2-methylsulfonylethyl) 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-hydroxypropyl)-2-methyl-2H-azocine-6,7-dicarboxylate CAS Name: 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-hydroxypropyl)-2-methyl-2H-azocine-6,7-dicarboxylic acid bis(2-methylsulfonylethyl) ester IUPAC Name: bis(2-methylsulfonylethyl) 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-hydroxypropyl)-2-methyl-2H-azocine-6,7-dicarboxylate Traditional Name: 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-hydroxypropyl)-2-methyl-2H-azocine-6,7-dicarboxylic acid bis(2-mesylethyl) ester Formula: C27H34BrNO11S2 MolecularWeight: 692.59296

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Descriptors Computed from Structure

Canonical SMILES:

CC1C=C(C=C(C(=CN1CC2=CC3=C(C=C2Br)OCO3)C(=O)OCCS(=O)(=O)C)C(=O)OCCS(=O)(=O)C)CCCO

Isomeric SMILES

CC1C=C(C=C(C(=CN1CC2=CC3=C(C=C2Br)OCO3)C(=O)OCCS(=O)(=O)C)C(=O)OCCS(=O)(=O)C)CCCO

InChI

InChI=1S/C27H34BrNO11S2/c1-18-11-19(5-4-6-30)12-21(26(31)37-7-9-41(2,33)34)22(27(32)38-8-10-42(3,35)36)16-29(18)15-20-13-24-25(14-23(20)28)40-17-39-24/h11-14,16,18,30H,4-10,15,17H2,1-3H3