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

C22H23N3O5S2 — CID 50799268

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

2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 50799268) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
• PubChem CID: 50799268
• Molecular Formula: C22H23N3O5S2
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.11
• IUPAC Name: 2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
• SMILES: CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3cccc(OC)c3)[nH]c2=O)cc1
• InChI: InChI=1S/C22H23N3O5S2/c1-3-15-7-9-18(10-8-15)32(28,29)19-13-24-22(25-21(19)27)31-14-20(26)23-12-16-5-4-6-17(11-16)30-2/h4-11,13H,3,12,14H2,1-2H3,(H,23,26)(H,24,25,27)
• InChIKey: FIZJILYOELRINS-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 118.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide (CID 50799268) is 2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide.

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

The canonical SMILES for 2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide is CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3cccc(OC)c3)[nH]c2=O)cc1.

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

The InChIKey is FIZJILYOELRINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S2/c1-3-15-7-9-18(10-8-15)32(28,29)19-13-24-22(25-21(19)27)31-14-20(26)23-12-16-5-4-6-17(11-16)30-2/h4-11,13H,3,12,14H2,1-2H3,(H,23,26)(H,24,25,27).

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

2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 473.58 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 50799268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).