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

Systemtic Name: methyl 6-[(3-cyanophenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate Openeye Name: methyl 6-[(3-cyanophenyl)carbamothioylamino]-2-(p-tolylsulfonylamino)hexanoate CAS Name: 6-[[(3-cyanoanilino)-sulfanylidenemethyl]amino]-2-[(4-methylphenyl)sulfonylamino]hexanoic acid methyl ester IUPAC Name: methyl 6-[(3-cyanophenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate Traditional Name: 6-[(3-cyanophenyl)thiocarbamoylamino]-2-(tosylamino)hexanoic acid methyl ester Formula: C22H26N4O4S2 MolecularWeight: 474.59624

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H26N4O4S2/c1-16-9-11-19(12-10-16)32(28,29)26-20(21(27)30-2)8-3-4-13-24-22(31)25-18-7-5-6-17(14-18)15-23/h5-7,9-12,14,20,26H,3-4,8,13H2,1-2H3,(H2,24,25,31)