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

C18H24N4O6S — CID 44579017

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

2-[(4-aminophenyl)sulfonyl-[(2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate (PubChem CID 44579017) has the molecular formula C18H24N4O6S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[(4-aminophenyl)sulfonyl-[(2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 2-[(4-aminophenyl)sulfonyl-[(2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate
• PubChem CID: 44579017
• Molecular Formula: C18H24N4O6S
• Molecular Weight: 424.48 g/mol
• Exact Mass: 424.14
• IUPAC Name: 2-[(4-aminophenyl)sulfonyl-[(2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCCN(Cn1ccc(=O)[nH]c1=O)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C18H24N4O6S/c1-18(2,3)16(24)28-11-10-22(12-21-9-8-15(23)20-17(21)25)29(26,27)14-6-4-13(19)5-7-14/h4-9H,10-12,19H2,1-3H3,(H,20,23,25)
• InChIKey: XBHACUKMBMJCSA-UHFFFAOYSA-N
• XLogP: 0.36
• TPSA: 144.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.48
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(4-aminophenyl)sulfonyl-[(2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate (CID 44579017) is 2-[(4-aminophenyl)sulfonyl-[(2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate.

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

The canonical SMILES for 2-[(4-aminophenyl)sulfonyl-[(2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCN(Cn1ccc(=O)[nH]c1=O)S(=O)(=O)c1ccc(N)cc1.

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

The InChIKey is XBHACUKMBMJCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O6S/c1-18(2,3)16(24)28-11-10-22(12-21-9-8-15(23)20-17(21)25)29(26,27)14-6-4-13(19)5-7-14/h4-9H,10-12,19H2,1-3H3,(H,20,23,25).

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

2-[(4-aminophenyl)sulfonyl-[(2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate has a molecular weight of 424.48 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-aminophenyl)sulfonyl-[(2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 44579017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).