2-[(3-aminophenyl)sulfonyl-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate

C18H23FN4O6S — CID 44579074

IUPAC2-[(3-aminophenyl)sulfonyl-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C18H23FN4O6S/c1-18(2,3)16(25)29-8-7-23(11-22-10-14(19)15(24)21-17(22)26)30(27,28)13-6-4-5-12(20)9-13/h4-6,9-10H,7-8,11,20H2,1-3H3,(H,21,24,26)
InChIKeyUPJZLRCQINCPSA-UHFFFAOYSA-N
MW442.47 g/mol
LogP0.50
Rot. Bonds7

About 2-[(3-aminophenyl)sulfonyl-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate

2-[(3-aminophenyl)sulfonyl-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate (PubChem CID 44579074) has the molecular formula C18H23FN4O6S and a molecular weight of 442.47 g/mol. Its IUPAC name is 2-[(3-aminophenyl)sulfonyl-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(3-aminophenyl)sulfonyl-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate
PubChem CID44579074
Molecular FormulaC18H23FN4O6S
Molecular Weight442.47 g/mol
Exact Mass442.13
IUPAC Name2-[(3-aminophenyl)sulfonyl-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C18H23FN4O6S/c1-18(2,3)16(25)29-8-7-23(11-22-10-14(19)15(24)21-17(22)26)30(27,28)13-6-4-5-12(20)9-13/h4-6,9-10H,7-8,11,20H2,1-3H3,(H,21,24,26)
InChIKeyUPJZLRCQINCPSA-UHFFFAOYSA-N
XLogP0.50
TPSA144.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-Fluoro-2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate
CID 44579610
2-[(5-Methyl-2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate
CID 25141399
2-[(5-Fluoro-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate
CID 25141400
2-[(2-Aminophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate
CID 44579016
2-[(4-Aminophenyl)sulfonyl-[(2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate
CID 44579017
2-[(3-Aminophenyl)sulfonyl-[(2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate
CID 44579018
2-[(2-Aminophenyl)sulfonyl-[(2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate
CID 44579019
2-[(4-Aminophenyl)sulfonyl-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate
CID 44579020
2-[(5-Methyl-2,4-dioxopyrimidin-1-yl)methyl-(4-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate
CID 44579443
2-[(5-Methyl-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate
CID 44579483
2-[(2,4-Dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate
CID 44579560
2-[(2,4-Dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate
CID 44579561

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)sulfonyl-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(3-aminophenyl)sulfonyl-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate (CID 44579074) is 2-[(3-aminophenyl)sulfonyl-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(3-aminophenyl)sulfonyl-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(3-aminophenyl)sulfonyl-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1cccc(N)c1.
What is the InChIKey of 2-[(3-aminophenyl)sulfonyl-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate?
The InChIKey is UPJZLRCQINCPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O6S/c1-18(2,3)16(25)29-8-7-23(11-22-10-14(19)15(24)21-17(22)26)30(27,28)13-6-4-5-12(20)9-13/h4-6,9-10H,7-8,11,20H2,1-3H3,(H,21,24,26).
What are the key properties of 2-[(3-aminophenyl)sulfonyl-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate?
2-[(3-aminophenyl)sulfonyl-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate has a molecular weight of 442.47 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminophenyl)sulfonyl-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 44579074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).