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

C21H20ClN3O6S2 — CID 50799281

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

N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dimethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 50799281) has the molecular formula C21H20ClN3O6S2 and a molecular weight of 509.99 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dimethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dimethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 50799281
• Molecular Formula: C21H20ClN3O6S2
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.05
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dimethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccc(Cl)cc3)[nH]c2=O)cc1OC
• InChI: InChI=1S/C21H20ClN3O6S2/c1-30-16-8-7-15(9-17(16)31-2)33(28,29)18-11-24-21(25-20(18)27)32-12-19(26)23-10-13-3-5-14(22)6-4-13/h3-9,11H,10,12H2,1-2H3,(H,23,26)(H,24,25,27)
• InChIKey: JTDKQMKLWZPYIC-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 127.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dimethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 50799281) is N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dimethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dimethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is COc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccc(Cl)cc3)[nH]c2=O)cc1OC.

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

The InChIKey is JTDKQMKLWZPYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O6S2/c1-30-16-8-7-15(9-17(16)31-2)33(28,29)18-11-24-21(25-20(18)27)32-12-19(26)23-10-13-3-5-14(22)6-4-13/h3-9,11H,10,12H2,1-2H3,(H,23,26)(H,24,25,27).

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

N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dimethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 509.99 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dimethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 50799281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).