2-[[5-(4-butylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide

C24H31N3O6S2 — CID 75551137

About 2-[[5-(4-butylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide

2-[[5-(4-butylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 75551137) has the molecular formula C24H31N3O6S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is 2-[[5-(4-butylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-butylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
• PubChem CID: 75551137
• Molecular Formula: C24H31N3O6S2
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.17
• IUPAC Name: 2-[[5-(4-butylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
• SMILES: CCCCc1ccc(S(=O)(=O)C2CNC(SCC(=O)Nc3cc(OC)ccc3OC)NC2=O)cc1
• InChI: InChI=1S/C24H31N3O6S2/c1-4-5-6-16-7-10-18(11-8-16)35(30,31)21-14-25-24(27-23(21)29)34-15-22(28)26-19-13-17(32-2)9-12-20(19)33-3/h7-13,21,24-25H,4-6,14-15H2,1-3H3,(H,26,28)(H,27,29)
• InChIKey: WODWVVGAORQGBZ-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-butylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide?

The IUPAC name of 2-[[5-(4-butylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide (CID 75551137) is 2-[[5-(4-butylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide.

What is the SMILES notation for 2-[[5-(4-butylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide?

The canonical SMILES for 2-[[5-(4-butylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide is CCCCc1ccc(S(=O)(=O)C2CNC(SCC(=O)Nc3cc(OC)ccc3OC)NC2=O)cc1.

What is the InChIKey of 2-[[5-(4-butylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide?

The InChIKey is WODWVVGAORQGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S2/c1-4-5-6-16-7-10-18(11-8-16)35(30,31)21-14-25-24(27-23(21)29)34-15-22(28)26-19-13-17(32-2)9-12-20(19)33-3/h7-13,21,24-25H,4-6,14-15H2,1-3H3,(H,26,28)(H,27,29).

What are the key properties of 2-[[5-(4-butylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide?

2-[[5-(4-butylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 521.66 g/mol, XLogP of 2.56, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-butylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 75551137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).