methyl 6-[(4-bromanyl-3-methyl-phenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate

Systemtic Name: methyl 6-[(4-bromanyl-3-methyl-phenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate Openeye Name: methyl 6-[(4-bromo-3-methyl-phenyl)carbamothioylamino]-2-(p-tolylsulfonylamino)hexanoate CAS Name: 6-[[(4-bromo-3-methylanilino)-sulfanylidenemethyl]amino]-2-[(4-methylphenyl)sulfonylamino]hexanoic acid methyl ester IUPAC Name: methyl 6-[(4-bromo-3-methylphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate Traditional Name: 6-[(4-bromo-3-methyl-phenyl)thiocarbamoylamino]-2-(tosylamino)hexanoic acid methyl ester Formula: C22H28BrN3O4S2 MolecularWeight: 542.50942

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H28BrN3O4S2/c1-15-7-10-18(11-8-15)32(28,29)26-20(21(27)30-3)6-4-5-13-24-22(31)25-17-9-12-19(23)16(2)14-17/h7-12,14,20,26H,4-6,13H2,1-3H3,(H2,24,25,31)