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

Systemtic Name: methyl 2-[(4-methylphenyl)sulfonylamino]-6-[(2-phenylphenyl)carbamothioylamino]hexanoate Openeye Name: methyl 6-[(2-phenylphenyl)carbamothioylamino]-2-(p-tolylsulfonylamino)hexanoate CAS Name: 2-[(4-methylphenyl)sulfonylamino]-6-[[(2-phenylanilino)-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 2-[(4-methylphenyl)sulfonylamino]-6-[(2-phenylphenyl)carbamothioylamino]hexanoate Traditional Name: 6-[(2-phenylphenyl)thiocarbamoylamino]-2-(tosylamino)hexanoic acid methyl ester Formula: C27H31N3O4S2 MolecularWeight: 525.68274

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)NC(CCCCNC(=S)NC2=CC=CC=C2C3=CC=CC=C3)C(=O)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(CCCCNC(=S)NC2=CC=CC=C2C3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C27H31N3O4S2/c1-20-15-17-22(18-16-20)36(32,33)30-25(26(31)34-2)14-8-9-19-28-27(35)29-24-13-7-6-12-23(24)21-10-4-3-5-11-21/h3-7,10-13,15-18,25,30H,8-9,14,19H2,1-2H3,(H2,28,29,35)