2-[[5-(3,4-dimethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

C20H22FN3O6S2 — CID 74531971

About 2-[[5-(3,4-dimethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

2-[[5-(3,4-dimethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 74531971) has the molecular formula C20H22FN3O6S2 and a molecular weight of 483.54 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3,4-dimethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 74531971
• Molecular Formula: C20H22FN3O6S2
• Molecular Weight: 483.54 g/mol
• Exact Mass: 483.09
• IUPAC Name: 2-[[5-(3,4-dimethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
• SMILES: COc1ccc(S(=O)(=O)C2CNC(SCC(=O)Nc3ccc(F)cc3)NC2=O)cc1OC
• InChI: InChI=1S/C20H22FN3O6S2/c1-29-15-8-7-14(9-16(15)30-2)32(27,28)17-10-22-20(24-19(17)26)31-11-18(25)23-13-5-3-12(21)4-6-13/h3-9,17,20,22H,10-11H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: CHWJLFJXUNPQRL-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.54
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 74531971) is 2-[[5-(3,4-dimethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is COc1ccc(S(=O)(=O)C2CNC(SCC(=O)Nc3ccc(F)cc3)NC2=O)cc1OC.

What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?

The InChIKey is CHWJLFJXUNPQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O6S2/c1-29-15-8-7-14(9-16(15)30-2)32(27,28)17-10-22-20(24-19(17)26)31-11-18(25)23-13-5-3-12(21)4-6-13/h3-9,17,20,22H,10-11H2,1-2H3,(H,23,25)(H,24,26).

What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?

2-[[5-(3,4-dimethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 483.54 g/mol, XLogP of 1.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3,4-dimethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 74531971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).