3-[[3-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide

C22H27F3N4O6S2 — CID 136610343

About 3-[[3-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide

3-[[3-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (PubChem CID 136610343) has the molecular formula C22H27F3N4O6S2 and a molecular weight of 564.61 g/mol. Its IUPAC name is 3-[[3-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[[3-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
• PubChem CID: 136610343
• Molecular Formula: C22H27F3N4O6S2
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.13
• IUPAC Name: 3-[[3-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
• SMILES: Cc1cc(C(/N=C2\NS(=O)(=O)C(C(F)(F)F)=C2Nc2cccc(S(=O)(=O)N(C)C)c2O)C(C)C)oc1C
• InChI: InChI=1S/C22H27F3N4O6S2/c1-11(2)17(15-10-12(3)13(4)35-15)27-21-18(20(22(23,24)25)36(31,32)28-21)26-14-8-7-9-16(19(14)30)37(33,34)29(5)6/h7-11,17,26,30H,1-6H3,(H,27,28)
• InChIKey: KWOAIHWDBQYAKH-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 141.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 3-[[3-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (CID 136610343) is 3-[[3-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 3-[[3-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 3-[[3-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is Cc1cc(C(/N=C2\NS(=O)(=O)C(C(F)(F)F)=C2Nc2cccc(S(=O)(=O)N(C)C)c2O)C(C)C)oc1C.

What is the InChIKey of 3-[[3-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?

The InChIKey is KWOAIHWDBQYAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O6S2/c1-11(2)17(15-10-12(3)13(4)35-15)27-21-18(20(22(23,24)25)36(31,32)28-21)26-14-8-7-9-16(19(14)30)37(33,34)29(5)6/h7-11,17,26,30H,1-6H3,(H,27,28).

What are the key properties of 3-[[3-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?

3-[[3-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 564.61 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 136610343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).