[2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methylsulfonylamino)phenyl]methylcarbamothioylamino]propyl] benzoate

Systemtic Name: [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methylsulfonylamino)phenyl]methylcarbamothioylamino]propyl] benzoate Openeye Name: [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] benzoate CAS Name: benzoic acid [2-[(3,4-dimethylphenyl)methyl]-3-[[[[4-(methanesulfonamido)phenyl]methylamino]-sulfanylidenemethyl]amino]propyl] ester IUPAC Name: [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] benzoate Traditional Name: benzoic acid [2-(3,4-dimethylbenzyl)-3-[[4-(methanesulfonamido)benzyl]thiocarbamoylamino]propyl] ester Formula: C28H33N3O4S2 MolecularWeight: 539.70932

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)CC(CNC(=S)NCC2=CC=C(C=C2)NS(=O)(=O)C)COC(=O)C3=CC=CC=C3)C

Isomeric SMILES

CC1=C(C=C(C=C1)CC(CNC(=S)NCC2=CC=C(C=C2)NS(=O)(=O)C)COC(=O)C3=CC=CC=C3)C

InChI

InChI=1S/C28H33N3O4S2/c1-20-9-10-23(15-21(20)2)16-24(19-35-27(32)25-7-5-4-6-8-25)18-30-28(36)29-17-22-11-13-26(14-12-22)31-37(3,33)34/h4-15,24,31H,16-19H2,1-3H3,(H2,29,30,36)