2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-ethylphenyl)acetamide

C22H23N3O4S2 — CID 50744388

About 2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-ethylphenyl)acetamide

2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-ethylphenyl)acetamide (PubChem CID 50744388) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
• PubChem CID: 50744388
• Molecular Formula: C22H23N3O4S2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.11
• IUPAC Name: 2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
• SMILES: CCc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)cc3C)c(=O)[nH]2)c1
• InChI: InChI=1S/C22H23N3O4S2/c1-4-16-6-5-7-17(11-16)24-20(26)13-30-22-23-12-19(21(27)25-22)31(28,29)18-9-8-14(2)10-15(18)3/h5-12H,4,13H2,1-3H3,(H,24,26)(H,23,25,27)
• InChIKey: BTZNFFVBWHUZSE-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 108.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-ethylphenyl)acetamide?

The IUPAC name of 2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-ethylphenyl)acetamide (CID 50744388) is 2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-ethylphenyl)acetamide.

What is the SMILES notation for 2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-ethylphenyl)acetamide?

The canonical SMILES for 2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-ethylphenyl)acetamide is CCc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)cc3C)c(=O)[nH]2)c1.

What is the InChIKey of 2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-ethylphenyl)acetamide?

The InChIKey is BTZNFFVBWHUZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-4-16-6-5-7-17(11-16)24-20(26)13-30-22-23-12-19(21(27)25-22)31(28,29)18-9-8-14(2)10-15(18)3/h5-12H,4,13H2,1-3H3,(H,24,26)(H,23,25,27).

What are the key properties of 2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-ethylphenyl)acetamide?

2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-ethylphenyl)acetamide has a molecular weight of 457.58 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-ethylphenyl)acetamide is sourced from PubChem (CID 50744388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).