ethyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-6-[(4-methylphenyl)sulfonylamino]hexanoate

Systemtic Name: ethyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-6-[(4-methylphenyl)sulfonylamino]hexanoate Openeye Name: ethyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-6-(p-tolylsulfonylamino)hexanoate CAS Name: 2-[[(1,3-benzodioxol-5-ylmethylamino)-sulfanylidenemethyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoic acid ethyl ester IUPAC Name: ethyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-6-[(4-methylphenyl)sulfonylamino]hexanoate Traditional Name: 2-(piperonylthiocarbamoylamino)-6-(tosylamino)hexanoic acid ethyl ester Formula: C24H31N3O6S2 MolecularWeight: 521.64944

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CCCCNS(=O)(=O)C1=CC=C(C=C1)C)NC(=S)NCC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CCOC(=O)C(CCCCNS(=O)(=O)C1=CC=C(C=C1)C)NC(=S)NCC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C24H31N3O6S2/c1-3-31-23(28)20(6-4-5-13-26-35(29,30)19-10-7-17(2)8-11-19)27-24(34)25-15-18-9-12-21-22(14-18)33-16-32-21/h7-12,14,20,26H,3-6,13,15-16H2,1-2H3,(H2,25,27,34)