N-benzyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

C21H21FN4O5S — CID 162668326

IUPACN-benzyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESNS(=O)(=O)c1ccc(CCN(Cc2ccccc2)C(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H21FN4O5S/c22-18-13-26(21(29)24-20(18)28)14-19(27)25(12-16-4-2-1-3-5-16)11-10-15-6-8-17(9-7-15)32(23,30)31/h1-9,13H,10-12,14H2,(H2,23,30,31)(H,24,28,29)
InChIKeyCAJSUFUDKGFKRQ-UHFFFAOYSA-N
MW460.49 g/mol
LogP0.59
Rot. Bonds8

About N-benzyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

N-benzyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 162668326) has the molecular formula C21H21FN4O5S and a molecular weight of 460.49 g/mol. Its IUPAC name is N-benzyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID162668326
Molecular FormulaC21H21FN4O5S
Molecular Weight460.49 g/mol
Exact Mass460.12
IUPAC NameN-benzyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESNS(=O)(=O)c1ccc(CCN(Cc2ccccc2)C(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H21FN4O5S/c22-18-13-26(21(29)24-20(18)28)14-19(27)25(12-16-4-2-1-3-5-16)11-10-15-6-8-17(9-7-15)32(23,30)31/h1-9,13H,10-12,14H2,(H2,23,30,31)(H,24,28,29)
InChIKeyCAJSUFUDKGFKRQ-UHFFFAOYSA-N
XLogP0.59
TPSA135.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of N-benzyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 162668326) is N-benzyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for N-benzyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for N-benzyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is NS(=O)(=O)c1ccc(CCN(Cc2ccccc2)C(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1.
What is the InChIKey of N-benzyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is CAJSUFUDKGFKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O5S/c22-18-13-26(21(29)24-20(18)28)14-19(27)25(12-16-4-2-1-3-5-16)11-10-15-6-8-17(9-7-15)32(23,30)31/h1-9,13H,10-12,14H2,(H2,23,30,31)(H,24,28,29).
What are the key properties of N-benzyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
N-benzyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 460.49 g/mol, XLogP of 0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 162668326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).