[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] 2-(4-bromanyl-2,5-dimethyl-phenyl)sulfanylethanoate

Systemtic Name: [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] 2-(4-bromanyl-2,5-dimethyl-phenyl)sulfanylethanoate Openeye Name: [2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethyl] 2-(4-bromo-2,5-dimethyl-phenyl)sulfanylacetate CAS Name: 2-[(4-bromo-2,5-dimethylphenyl)thio]acetic acid [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate Traditional Name: 2-[(4-bromo-2,5-dimethyl-phenyl)thio]acetic acid [2-keto-1-methyl-2-(piperonylamino)ethyl] ester Formula: C21H22BrNO5S MolecularWeight: 480.37208

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1Br)C)SCC(=O)OC(C)C(=O)NCC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC1=CC(=C(C=C1Br)C)SCC(=O)OC(C)C(=O)NCC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C21H22BrNO5S/c1-12-7-19(13(2)6-16(12)22)29-10-20(24)28-14(3)21(25)23-9-15-4-5-17-18(8-15)27-11-26-17/h4-8,14H,9-11H2,1-3H3,(H,23,25)