methyl 6-[(3,4-dichlorophenyl)methylcarbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate

Systemtic Name: methyl 6-[(3,4-dichlorophenyl)methylcarbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate Openeye Name: methyl 6-[(3,4-dichlorophenyl)methylcarbamothioylamino]-2-(p-tolylsulfonylamino)hexanoate CAS Name: 6-[[[(3,4-dichlorophenyl)methylamino]-sulfanylidenemethyl]amino]-2-[(4-methylphenyl)sulfonylamino]hexanoic acid methyl ester IUPAC Name: methyl 6-[(3,4-dichlorophenyl)methylcarbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate Traditional Name: 6-[(3,4-dichlorobenzyl)thiocarbamoylamino]-2-(tosylamino)hexanoic acid methyl ester Formula: C22H27Cl2N3O4S2 MolecularWeight: 532.50348

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)NC(CCCCNC(=S)NCC2=CC(=C(C=C2)Cl)Cl)C(=O)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(CCCCNC(=S)NCC2=CC(=C(C=C2)Cl)Cl)C(=O)OC

InChI

InChI=1S/C22H27Cl2N3O4S2/c1-15-6-9-17(10-7-15)33(29,30)27-20(21(28)31-2)5-3-4-12-25-22(32)26-14-16-8-11-18(23)19(24)13-16/h6-11,13,20,27H,3-5,12,14H2,1-2H3,(H2,25,26,32)