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

C21H20ClN3O7S2 — CID 50799452

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

N-(3-chloro-4-methoxyphenyl)-2-[[5-(3,4-dimethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 50799452) has the molecular formula C21H20ClN3O7S2 and a molecular weight of 525.99 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[[5-(3,4-dimethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methoxyphenyl)-2-[[5-(3,4-dimethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 50799452
• Molecular Formula: C21H20ClN3O7S2
• Molecular Weight: 525.99 g/mol
• Exact Mass: 525.04
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-2-[[5-(3,4-dimethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(OC)c(OC)c3)c(=O)[nH]2)cc1Cl
• InChI: InChI=1S/C21H20ClN3O7S2/c1-30-15-6-4-12(8-14(15)22)24-19(26)11-33-21-23-10-18(20(27)25-21)34(28,29)13-5-7-16(31-2)17(9-13)32-3/h4-10H,11H2,1-3H3,(H,24,26)(H,23,25,27)
• InChIKey: VMPGLWMYHSAZJL-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 136.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.99
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[[5-(3,4-dimethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 50799452) is N-(3-chloro-4-methoxyphenyl)-2-[[5-(3,4-dimethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[[5-(3,4-dimethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(OC)c(OC)c3)c(=O)[nH]2)cc1Cl.

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

The InChIKey is VMPGLWMYHSAZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O7S2/c1-30-15-6-4-12(8-14(15)22)24-19(26)11-33-21-23-10-18(20(27)25-21)34(28,29)13-5-7-16(31-2)17(9-13)32-3/h4-10H,11H2,1-3H3,(H,24,26)(H,23,25,27).

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

N-(3-chloro-4-methoxyphenyl)-2-[[5-(3,4-dimethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 525.99 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-2-[[5-(3,4-dimethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 50799452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).