2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate

C18H21FN4O8S — CID 44579610

IUPAC2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H21FN4O8S/c1-18(2,3)16(25)31-9-8-22(11-21-10-12(19)15(24)20-17(21)26)32(29,30)14-7-5-4-6-13(14)23(27)28/h4-7,10H,8-9,11H2,1-3H3,(H,20,24,26)
InChIKeyWHWTYOBQLQSPBD-UHFFFAOYSA-N
MW472.45 g/mol
LogP0.82
Rot. Bonds8

About 2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate

2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate (PubChem CID 44579610) has the molecular formula C18H21FN4O8S and a molecular weight of 472.45 g/mol. Its IUPAC name is 2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate
PubChem CID44579610
Molecular FormulaC18H21FN4O8S
Molecular Weight472.45 g/mol
Exact Mass472.11
IUPAC Name2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H21FN4O8S/c1-18(2,3)16(25)31-9-8-22(11-21-10-12(19)15(24)20-17(21)26)32(29,30)14-7-5-4-6-13(14)23(27)28/h4-7,10H,8-9,11H2,1-3H3,(H,20,24,26)
InChIKeyWHWTYOBQLQSPBD-UHFFFAOYSA-N
XLogP0.82
TPSA161.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[(3-Aminophenyl)sulfonyl-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate
CID 44579074
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-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate (CID 44579610) is 2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate?
The InChIKey is WHWTYOBQLQSPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O8S/c1-18(2,3)16(25)31-9-8-22(11-21-10-12(19)15(24)20-17(21)26)32(29,30)14-7-5-4-6-13(14)23(27)28/h4-7,10H,8-9,11H2,1-3H3,(H,20,24,26).
What are the key properties of 2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate?
2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate has a molecular weight of 472.45 g/mol, XLogP of 0.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 44579610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).