2-[(4-acetamidophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate

C21H28N4O7S — CID 44579484

About 2-[(4-acetamidophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate

2-[(4-acetamidophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate (PubChem CID 44579484) has the molecular formula C21H28N4O7S and a molecular weight of 480.54 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 2-[(4-acetamidophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate
• PubChem CID: 44579484
• Molecular Formula: C21H28N4O7S
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.17
• IUPAC Name: 2-[(4-acetamidophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N(CCOC(=O)C(C)(C)C)Cn2cc(C)c(=O)[nH]c2=O)cc1
• InChI: InChI=1S/C21H28N4O7S/c1-14-12-24(20(29)23-18(14)27)13-25(10-11-32-19(28)21(3,4)5)33(30,31)17-8-6-16(7-9-17)22-15(2)26/h6-9,12H,10-11,13H2,1-5H3,(H,22,26)(H,23,27,29)
• InChIKey: JYOAVXQXOQPPCT-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 147.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate?

The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate (CID 44579484) is 2-[(4-acetamidophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate.

What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate?

The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate is CC(=O)Nc1ccc(S(=O)(=O)N(CCOC(=O)C(C)(C)C)Cn2cc(C)c(=O)[nH]c2=O)cc1.

What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate?

The InChIKey is JYOAVXQXOQPPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O7S/c1-14-12-24(20(29)23-18(14)27)13-25(10-11-32-19(28)21(3,4)5)33(30,31)17-8-6-16(7-9-17)22-15(2)26/h6-9,12H,10-11,13H2,1-5H3,(H,22,26)(H,23,27,29).

What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate?

2-[(4-acetamidophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate has a molecular weight of 480.54 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-acetamidophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 44579484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).