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

Systemtic Name: methyl 6-(1,3-benzodioxol-5-ylcarbamothioylamino)-2-[(4-methylphenyl)sulfonylamino]hexanoate Openeye Name: methyl 6-(1,3-benzodioxol-5-ylcarbamothioylamino)-2-(p-tolylsulfonylamino)hexanoate CAS Name: 6-[[(1,3-benzodioxol-5-ylamino)-sulfanylidenemethyl]amino]-2-[(4-methylphenyl)sulfonylamino]hexanoic acid methyl ester IUPAC Name: methyl 6-(1,3-benzodioxol-5-ylcarbamothioylamino)-2-[(4-methylphenyl)sulfonylamino]hexanoate Traditional Name: 6-(1,3-benzodioxol-5-ylthiocarbamoylamino)-2-(tosylamino)hexanoic acid methyl ester Formula: C22H27N3O6S2 MolecularWeight: 493.59628

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)NC(CCCCNC(=S)NC2=CC3=C(C=C2)OCO3)C(=O)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(CCCCNC(=S)NC2=CC3=C(C=C2)OCO3)C(=O)OC

InChI

InChI=1S/C22H27N3O6S2/c1-15-6-9-17(10-7-15)33(27,28)25-18(21(26)29-2)5-3-4-12-23-22(32)24-16-8-11-19-20(13-16)31-14-30-19/h6-11,13,18,25H,3-5,12,14H2,1-2H3,(H2,23,24,32)