3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-fluorophenyl)ethyl]propane-1-sulfonamide

C16H20FN3O5S — CID 67022131

IUPAC3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-fluorophenyl)ethyl]propane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(F)c1
InChIInChI=1S/C16H20FN3O5S/c1-12(13-4-2-5-14(17)10-13)19-26(23,24)9-3-8-25-11-20-7-6-15(21)18-16(20)22/h2,4-7,10,12,19H,3,8-9,11H2,1H3,(H,18,21,22)/t12-/m1/s1
InChIKeyKXUKBSVAQWUVRT-GFCCVEGCSA-N
MW385.42 g/mol
LogP0.72
Rot. Bonds9

About 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-fluorophenyl)ethyl]propane-1-sulfonamide

3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-fluorophenyl)ethyl]propane-1-sulfonamide (PubChem CID 67022131) has the molecular formula C16H20FN3O5S and a molecular weight of 385.42 g/mol. Its IUPAC name is 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-fluorophenyl)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-fluorophenyl)ethyl]propane-1-sulfonamide
PubChem CID67022131
Molecular FormulaC16H20FN3O5S
Molecular Weight385.42 g/mol
Exact Mass385.11
IUPAC Name3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-fluorophenyl)ethyl]propane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(F)c1
InChIInChI=1S/C16H20FN3O5S/c1-12(13-4-2-5-14(17)10-13)19-26(23,24)9-3-8-25-11-20-7-6-15(21)18-16(20)22/h2,4-7,10,12,19H,3,8-9,11H2,1H3,(H,18,21,22)/t12-/m1/s1
InChIKeyKXUKBSVAQWUVRT-GFCCVEGCSA-N
XLogP0.72
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-fluorophenyl)ethyl]propane-1-sulfonamide?
The IUPAC name of 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-fluorophenyl)ethyl]propane-1-sulfonamide (CID 67022131) is 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-fluorophenyl)ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-fluorophenyl)ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-fluorophenyl)ethyl]propane-1-sulfonamide is C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(F)c1.
What is the InChIKey of 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-fluorophenyl)ethyl]propane-1-sulfonamide?
The InChIKey is KXUKBSVAQWUVRT-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20FN3O5S/c1-12(13-4-2-5-14(17)10-13)19-26(23,24)9-3-8-25-11-20-7-6-15(21)18-16(20)22/h2,4-7,10,12,19H,3,8-9,11H2,1H3,(H,18,21,22)/t12-/m1/s1.
What are the key properties of 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-fluorophenyl)ethyl]propane-1-sulfonamide?
3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-fluorophenyl)ethyl]propane-1-sulfonamide has a molecular weight of 385.42 g/mol, XLogP of 0.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-fluorophenyl)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 67022131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).