1-(4-butoxyphenyl)sulfonyl-5-fluoropyrimidine-2,4-dione

C14H15FN2O5S — CID 3064714

IUPAC1-(4-butoxyphenyl)sulfonyl-5-fluoropyrimidine-2,4-dione
SMILESCCCCOc1ccc(S(=O)(=O)n2cc(F)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C14H15FN2O5S/c1-2-3-8-22-10-4-6-11(7-5-10)23(20,21)17-9-12(15)13(18)16-14(17)19/h4-7,9H,2-3,8H2,1H3,(H,16,18,19)
InChIKeyQAGFCWPECNQFNN-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.09
Rot. Bonds6

About 1-(4-butoxyphenyl)sulfonyl-5-fluoropyrimidine-2,4-dione

1-(4-butoxyphenyl)sulfonyl-5-fluoropyrimidine-2,4-dione (PubChem CID 3064714) has the molecular formula C14H15FN2O5S and a molecular weight of 342.35 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)sulfonyl-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-butoxyphenyl)sulfonyl-5-fluoropyrimidine-2,4-dione
PubChem CID3064714
Molecular FormulaC14H15FN2O5S
Molecular Weight342.35 g/mol
Exact Mass342.07
IUPAC Name1-(4-butoxyphenyl)sulfonyl-5-fluoropyrimidine-2,4-dione
SMILESCCCCOc1ccc(S(=O)(=O)n2cc(F)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C14H15FN2O5S/c1-2-3-8-22-10-4-6-11(7-5-10)23(20,21)17-9-12(15)13(18)16-14(17)19/h4-7,9H,2-3,8H2,1H3,(H,16,18,19)
InChIKeyQAGFCWPECNQFNN-UHFFFAOYSA-N
XLogP1.09
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-butoxyphenyl)sulfonyl-5-fluoropyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
1-butoxy-4-prop-2-ynylsulfonylbenzene
CID 82368851
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523
(2,5-dioxopyrrol-1-yl) 4-butoxybenzenesulfonate
CID 139975703
sodium 4-undecoxybenzenesulfonate
CID 139816425
4-[(4-butoxyphenyl)diazenyl]benzenesulfonamide
CID 3089332
1-(4-propoxyphenyl)sulfonylpyrrolidine
CID 60755176
1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963409
1-(4-pentoxyphenyl)sulfonylpiperidin-4-amine
CID 119959192
1-butoxy-4-cyclopropylsulfonylbenzene
CID 170120338
4-fluoro-N-[3-(4-fluorophenoxy)propyl]-N-methylbenzenesulfonamide
CID 60602045
1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-ylindole
CID 10161068

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)sulfonyl-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-(4-butoxyphenyl)sulfonyl-5-fluoropyrimidine-2,4-dione (CID 3064714) is 1-(4-butoxyphenyl)sulfonyl-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-butoxyphenyl)sulfonyl-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-(4-butoxyphenyl)sulfonyl-5-fluoropyrimidine-2,4-dione is CCCCOc1ccc(S(=O)(=O)n2cc(F)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)sulfonyl-5-fluoropyrimidine-2,4-dione?
The InChIKey is QAGFCWPECNQFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O5S/c1-2-3-8-22-10-4-6-11(7-5-10)23(20,21)17-9-12(15)13(18)16-14(17)19/h4-7,9H,2-3,8H2,1H3,(H,16,18,19).
What are the key properties of 1-(4-butoxyphenyl)sulfonyl-5-fluoropyrimidine-2,4-dione?
1-(4-butoxyphenyl)sulfonyl-5-fluoropyrimidine-2,4-dione has a molecular weight of 342.35 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)sulfonyl-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 3064714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).