3-[4-(benzenesulfonyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

C25H22F3N3O6S — CID 23110261

About 3-[4-(benzenesulfonyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

3-[4-(benzenesulfonyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 23110261) has the molecular formula C25H22F3N3O6S and a molecular weight of 549.53 g/mol. Its IUPAC name is 3-[4-(benzenesulfonyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[4-(benzenesulfonyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 23110261
• Molecular Formula: C25H22F3N3O6S
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.12
• IUPAC Name: 3-[4-(benzenesulfonyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• SMILES: CC1(C)C(=O)N(c2ccc(S(=O)(=O)c3ccccc3)cc2)C(=O)N1Cc1ccncc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H21N3O4S.C2HF3O2/c1-23(2)21(27)26(22(28)25(23)16-17-12-14-24-15-13-17)18-8-10-20(11-9-18)31(29,30)19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-15H,16H2,1-2H3;(H,6,7)
• InChIKey: RKUIDDIYNAPPIR-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 124.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzenesulfonyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[4-(benzenesulfonyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 23110261) is 3-[4-(benzenesulfonyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[4-(benzenesulfonyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[4-(benzenesulfonyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is CC1(C)C(=O)N(c2ccc(S(=O)(=O)c3ccccc3)cc2)C(=O)N1Cc1ccncc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[4-(benzenesulfonyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The InChIKey is RKUIDDIYNAPPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S.C2HF3O2/c1-23(2)21(27)26(22(28)25(23)16-17-12-14-24-15-13-17)18-8-10-20(11-9-18)31(29,30)19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-15H,16H2,1-2H3;(H,6,7).

What are the key properties of 3-[4-(benzenesulfonyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

3-[4-(benzenesulfonyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 549.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(benzenesulfonyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23110261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).