2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide

C22H22ClN3O4S2 — CID 27622150

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

2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (PubChem CID 27622150) has the molecular formula C22H22ClN3O4S2 and a molecular weight of 492.02 g/mol. Its IUPAC name is 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
• PubChem CID: 27622150
• Molecular Formula: C22H22ClN3O4S2
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.07
• IUPAC Name: 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
• SMILES: CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(Cl)c3)[nH]c2=O)cc1
• InChI: InChI=1S/C22H22ClN3O4S2/c1-2-3-5-15-8-10-18(11-9-15)32(29,30)19-13-24-22(26-21(19)28)31-14-20(27)25-17-7-4-6-16(23)12-17/h4,6-13H,2-3,5,14H2,1H3,(H,25,27)(H,24,26,28)
• InChIKey: PNHBDKRRHZWHDS-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 108.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.02
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (CID 27622150) is 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(Cl)c3)[nH]c2=O)cc1.

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

The InChIKey is PNHBDKRRHZWHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S2/c1-2-3-5-15-8-10-18(11-9-15)32(29,30)19-13-24-22(26-21(19)28)31-14-20(27)25-17-7-4-6-16(23)12-17/h4,6-13H,2-3,5,14H2,1H3,(H,25,27)(H,24,26,28).

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

2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide has a molecular weight of 492.02 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 27622150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).