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

C21H20ClN3O5S2 — CID 20878390

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

2-[[5-(3-chloro-4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 20878390) has the molecular formula C21H20ClN3O5S2 and a molecular weight of 493.99 g/mol. Its IUPAC name is 2-[[5-(3-chloro-4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3-chloro-4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
• PubChem CID: 20878390
• Molecular Formula: C21H20ClN3O5S2
• Molecular Weight: 493.99 g/mol
• Exact Mass: 493.05
• IUPAC Name: 2-[[5-(3-chloro-4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
• SMILES: COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3c(C)cccc3C)[nH]c2=O)cc1Cl
• InChI: InChI=1S/C21H20ClN3O5S2/c1-12-5-4-6-13(2)19(12)24-18(26)11-31-21-23-10-17(20(27)25-21)32(28,29)14-7-8-16(30-3)15(22)9-14/h4-10H,11H2,1-3H3,(H,24,26)(H,23,25,27)
• InChIKey: LERNPSRVMIXPCJ-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 118.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.99
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(3-chloro-4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide (CID 20878390) is 2-[[5-(3-chloro-4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-(3-chloro-4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide is COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3c(C)cccc3C)[nH]c2=O)cc1Cl.

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

The InChIKey is LERNPSRVMIXPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O5S2/c1-12-5-4-6-13(2)19(12)24-18(26)11-31-21-23-10-17(20(27)25-21)32(28,29)14-7-8-16(30-3)15(22)9-14/h4-10H,11H2,1-3H3,(H,24,26)(H,23,25,27).

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

2-[[5-(3-chloro-4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 493.99 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-chloro-4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 20878390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).