5-[1-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]-2-(methylsulfonylamino)benzoic acid

Systemtic Name: 5-[1-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]-2-(methylsulfonylamino)benzoic acid Openeye Name: 5-[1-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]-2-(methanesulfonamido)benzoic acid CAS Name: 5-[1-[[[(4-tert-butylphenyl)methylamino]-sulfanylidenemethyl]amino]ethyl]-2-(methanesulfonamido)benzoic acid IUPAC Name: 5-[1-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]-2-(methanesulfonamido)benzoic acid Traditional Name: 5-[1-[(4-tert-butylbenzyl)thiocarbamoylamino]ethyl]-2-(methanesulfonamido)benzoic acid Formula: C22H29N3O4S2 MolecularWeight: 463.61336

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H29N3O4S2/c1-14(16-8-11-19(25-31(5,28)29)18(12-16)20(26)27)24-21(30)23-13-15-6-9-17(10-7-15)22(2,3)4/h6-12,14,25H,13H2,1-5H3,(H,26,27)(H2,23,24,30)