5-[[3-(4-tert-butylphenyl)propanethioylamino]methyl]-2-(methylsulfonylamino)benzoic acid

Systemtic Name: 5-[[3-(4-tert-butylphenyl)propanethioylamino]methyl]-2-(methylsulfonylamino)benzoic acid Openeye Name: 5-[[3-(4-tert-butylphenyl)propanethioylamino]methyl]-2-(methanesulfonamido)benzoic acid CAS Name: 5-[[[3-(4-tert-butylphenyl)-1-sulfanylidenepropyl]amino]methyl]-2-(methanesulfonamido)benzoic acid IUPAC Name: 5-[[3-(4-tert-butylphenyl)propanethioylamino]methyl]-2-(methanesulfonamido)benzoic acid Traditional Name: 5-[[3-(4-tert-butylphenyl)propanethioylamino]methyl]-2-(methanesulfonamido)benzoic acid Formula: C22H28N2O4S2 MolecularWeight: 448.59872

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H28N2O4S2/c1-22(2,3)17-9-5-15(6-10-17)8-12-20(29)23-14-16-7-11-19(24-30(4,27)28)18(13-16)21(25)26/h5-7,9-11,13,24H,8,12,14H2,1-4H3,(H,23,29)(H,25,26)