N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-3-fluorobenzenesulfonamide

C17H22FN3O5S — CID 67021971

IUPACN-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-3-fluorobenzenesulfonamide
SMILESCC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C17H22FN3O5S/c1-17(2,20-27(24,25)14-6-3-5-13(18)11-14)8-4-10-26-12-21-9-7-15(22)19-16(21)23/h3,5-7,9,11,20H,4,8,10,12H2,1-2H3,(H,19,22,23)
InChIKeyDPIIJURIWRHUSD-UHFFFAOYSA-N
MW399.44 g/mol
LogP1.19
Rot. Bonds9

About N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-3-fluorobenzenesulfonamide

N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-3-fluorobenzenesulfonamide (PubChem CID 67021971) has the molecular formula C17H22FN3O5S and a molecular weight of 399.44 g/mol. Its IUPAC name is N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-3-fluorobenzenesulfonamide
PubChem CID67021971
Molecular FormulaC17H22FN3O5S
Molecular Weight399.44 g/mol
Exact Mass399.13
IUPAC NameN-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-3-fluorobenzenesulfonamide
SMILESCC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C17H22FN3O5S/c1-17(2,20-27(24,25)14-6-3-5-13(18)11-14)8-4-10-26-12-21-9-7-15(22)19-16(21)23/h3,5-7,9,11,20H,4,8,10,12H2,1-2H3,(H,19,22,23)
InChIKeyDPIIJURIWRHUSD-UHFFFAOYSA-N
XLogP1.19
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 51.19
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 N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-3-fluorobenzenesulfonamide (CID 67021971) is N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-3-fluorobenzenesulfonamide is CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(F)c1.
What is the InChIKey of N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-3-fluorobenzenesulfonamide?
The InChIKey is DPIIJURIWRHUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O5S/c1-17(2,20-27(24,25)14-6-3-5-13(18)11-14)8-4-10-26-12-21-9-7-15(22)19-16(21)23/h3,5-7,9,11,20H,4,8,10,12H2,1-2H3,(H,19,22,23).
What are the key properties of N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-3-fluorobenzenesulfonamide?
N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-3-fluorobenzenesulfonamide has a molecular weight of 399.44 g/mol, XLogP of 1.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 67021971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).