5-[[(4-tert-butylphenyl)methylcarbamothioylamino]methyl]-2-(methylsulfonylamino)benzoic acid

Systemtic Name: 5-[[(4-tert-butylphenyl)methylcarbamothioylamino]methyl]-2-(methylsulfonylamino)benzoic acid Openeye Name: 5-[[(4-tert-butylphenyl)methylcarbamothioylamino]methyl]-2-(methanesulfonamido)benzoic acid CAS Name: 5-[[[[(4-tert-butylphenyl)methylamino]-sulfanylidenemethyl]amino]methyl]-2-(methanesulfonamido)benzoic acid IUPAC Name: 5-[[(4-tert-butylphenyl)methylcarbamothioylamino]methyl]-2-(methanesulfonamido)benzoic acid Traditional Name: 5-[[(4-tert-butylbenzyl)thiocarbamoylamino]methyl]-2-(methanesulfonamido)benzoic acid Formula: C21H27N3O4S2 MolecularWeight: 449.58678

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27N3O4S2/c1-21(2,3)16-8-5-14(6-9-16)12-22-20(29)23-13-15-7-10-18(24-30(4,27)28)17(11-15)19(25)26/h5-11,24H,12-13H2,1-4H3,(H,25,26)(H2,22,23,29)