1-(4-amino-3-fluorophenyl)-4-ethylsulfonylbutan-1-one

C12H16FNO3S — CID 116547249

IUPAC1-(4-amino-3-fluorophenyl)-4-ethylsulfonylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H16FNO3S/c1-2-18(16,17)7-3-4-12(15)9-5-6-11(14)10(13)8-9/h5-6,8H,2-4,7,14H2,1H3
InChIKeyCYLIBKUZKWQEAZ-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.81
Rot. Bonds6

About 1-(4-amino-3-fluorophenyl)-4-ethylsulfonylbutan-1-one

1-(4-amino-3-fluorophenyl)-4-ethylsulfonylbutan-1-one (PubChem CID 116547249) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-(4-amino-3-fluorophenyl)-4-ethylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(4-amino-3-fluorophenyl)-4-ethylsulfonylbutan-1-one
PubChem CID116547249
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name1-(4-amino-3-fluorophenyl)-4-ethylsulfonylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H16FNO3S/c1-2-18(16,17)7-3-4-12(15)9-5-6-11(14)10(13)8-9/h5-6,8H,2-4,7,14H2,1H3
InChIKeyCYLIBKUZKWQEAZ-UHFFFAOYSA-N
XLogP1.81
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-amino-3-fluorophenyl)-4-ethylsulfonylbutan-1-one 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-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutan-1-one
CID 114974614
1-(4-amino-3-fluorophenyl)hex-5-en-1-one
CID 116547272
methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate
CID 20536405
4-ethylsulfonyl-1-phenylbutan-1-one
CID 61057259
2-propylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728823
1-(4-amino-3-pentanoylphenyl)pentan-1-one
CID 101270148
1-(3,4-difluorophenyl)heptan-1-one
CID 62622808
1-(4-amino-3-fluorophenyl)-3-phenylpropan-1-one
CID 116547242
1-(4-amino-3-fluorophenyl)-2-(4-hydroxyphenyl)ethanone
CID 116547280
1-(3-fluoro-4-methylphenyl)decan-1-one
CID 55186019
1-(4-amino-3-fluorophenyl)-2-(5-ethylthiophen-2-yl)ethanone
CID 116547328
4-amino-1-(3,4-difluorophenyl)butan-1-one
CID 82341709

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-fluorophenyl)-4-ethylsulfonylbutan-1-one?
The IUPAC name of 1-(4-amino-3-fluorophenyl)-4-ethylsulfonylbutan-1-one (CID 116547249) is 1-(4-amino-3-fluorophenyl)-4-ethylsulfonylbutan-1-one.
What is the SMILES notation for 1-(4-amino-3-fluorophenyl)-4-ethylsulfonylbutan-1-one?
The canonical SMILES for 1-(4-amino-3-fluorophenyl)-4-ethylsulfonylbutan-1-one is CCS(=O)(=O)CCCC(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 1-(4-amino-3-fluorophenyl)-4-ethylsulfonylbutan-1-one?
The InChIKey is CYLIBKUZKWQEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c1-2-18(16,17)7-3-4-12(15)9-5-6-11(14)10(13)8-9/h5-6,8H,2-4,7,14H2,1H3.
What are the key properties of 1-(4-amino-3-fluorophenyl)-4-ethylsulfonylbutan-1-one?
1-(4-amino-3-fluorophenyl)-4-ethylsulfonylbutan-1-one has a molecular weight of 273.33 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-fluorophenyl)-4-ethylsulfonylbutan-1-one is sourced from PubChem (CID 116547249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).