3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide

C25H21F5N4O4S — CID 91125338

About 3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide

3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide (PubChem CID 91125338) has the molecular formula C25H21F5N4O4S and a molecular weight of 568.52 g/mol. Its IUPAC name is 3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide
• PubChem CID: 91125338
• Molecular Formula: C25H21F5N4O4S
• Molecular Weight: 568.52 g/mol
• Exact Mass: 568.12
• IUPAC Name: 3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide
• SMILES: CC1(C)C(=O)N(c2ccc(F)c(C(F)(F)F)c2)C(=O)N1Cc1ccc(F)cc1Nc1cccc(S(N)(=O)=O)c1
• InChI: InChI=1S/C25H21F5N4O4S/c1-24(2)22(35)34(17-8-9-20(27)19(12-17)25(28,29)30)23(36)33(24)13-14-6-7-15(26)10-21(14)32-16-4-3-5-18(11-16)39(31,37)38/h3-12,32H,13H2,1-2H3,(H2,31,37,38)
• InChIKey: XJNMCVBZYLPIAR-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 112.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.52
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide?

The IUPAC name of 3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide (CID 91125338) is 3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide.

What is the SMILES notation for 3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide?

The canonical SMILES for 3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide is CC1(C)C(=O)N(c2ccc(F)c(C(F)(F)F)c2)C(=O)N1Cc1ccc(F)cc1Nc1cccc(S(N)(=O)=O)c1.

What is the InChIKey of 3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide?

The InChIKey is XJNMCVBZYLPIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N4O4S/c1-24(2)22(35)34(17-8-9-20(27)19(12-17)25(28,29)30)23(36)33(24)13-14-6-7-15(26)10-21(14)32-16-4-3-5-18(11-16)39(31,37)38/h3-12,32H,13H2,1-2H3,(H2,31,37,38).

What are the key properties of 3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide?

3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide has a molecular weight of 568.52 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide is sourced from PubChem (CID 91125338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).