3-(4-tert-butylphenyl)-N-[[4-(methylsulfonylamino)-3-nitro-phenyl]methyl]propanethioamide

Systemtic Name: 3-(4-tert-butylphenyl)-N-[[4-(methylsulfonylamino)-3-nitro-phenyl]methyl]propanethioamide Openeye Name: 3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)-3-nitro-phenyl]methyl]propanethioamide CAS Name: 3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)-3-nitrophenyl]methyl]propanethioamide IUPAC Name: 3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)-3-nitrophenyl]methyl]propanethioamide Traditional Name: 3-(4-tert-butylphenyl)-N-[4-(methanesulfonamido)-3-nitro-benzyl]thiopropionamide Formula: C21H27N3O4S2 MolecularWeight: 449.58678

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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)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)CCC(=S)NCC2=CC(=C(C=C2)NS(=O)(=O)C)[N+](=O)[O-]

InChI

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