2-amino-1-(2,5-difluorophenyl)-4-methylsulfonylbutan-1-one

C11H13F2NO3S — CID 116551905

IUPAC2-amino-1-(2,5-difluorophenyl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)c1cc(F)ccc1F
InChIInChI=1S/C11H13F2NO3S/c1-18(16,17)5-4-10(14)11(15)8-6-7(12)2-3-9(8)13/h2-3,6,10H,4-5,14H2,1H3
InChIKeyYYQYLGYSOGAADW-UHFFFAOYSA-N
MW277.29 g/mol
LogP0.91
Rot. Bonds5

About 2-amino-1-(2,5-difluorophenyl)-4-methylsulfonylbutan-1-one

2-amino-1-(2,5-difluorophenyl)-4-methylsulfonylbutan-1-one (PubChem CID 116551905) has the molecular formula C11H13F2NO3S and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-amino-1-(2,5-difluorophenyl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(2,5-difluorophenyl)-4-methylsulfonylbutan-1-one
PubChem CID116551905
Molecular FormulaC11H13F2NO3S
Molecular Weight277.29 g/mol
Exact Mass277.06
IUPAC Name2-amino-1-(2,5-difluorophenyl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)c1cc(F)ccc1F
InChIInChI=1S/C11H13F2NO3S/c1-18(16,17)5-4-10(14)11(15)8-6-7(12)2-3-9(8)13/h2-3,6,10H,4-5,14H2,1H3
InChIKeyYYQYLGYSOGAADW-UHFFFAOYSA-N
XLogP0.91
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-amino-1-(2,5-difluorophenyl)-4-methylsulfonylbutan-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

2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one
CID 116552047
2-amino-1-(2,5-difluorophenyl)-4-methylpentan-1-one
CID 82048981
2-amino-1-(3-fluoro-4-pyridinyl)-4-methylsulfonylbutan-1-one
CID 116551972
2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one
CID 116551933
2-amino-1-(2,5-difluorophenyl)pent-4-en-1-one
CID 116606859
2-amino-N-(2-chloro-5-fluorophenyl)-4-methylsulfonylbutanamide
CID 103827501
2-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methylsulfonylbutanamide
CID 119957538
2-bromo-1-(2,5-difluorophenyl)pentan-1-one
CID 82254695
2-amino-1-(4-methoxy-2,5-dimethylphenyl)-4-methylsulfonylbutan-1-one
CID 116552006
2-amino-N-[1-(4-fluorophenyl)ethyl]-4-methylsulfonylbutanamide
CID 61249769
1-(2-chloro-4-fluorophenyl)-3-methylsulfonylpropan-1-amine
CID 62944368
2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63048065

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2,5-difluorophenyl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 2-amino-1-(2,5-difluorophenyl)-4-methylsulfonylbutan-1-one (CID 116551905) is 2-amino-1-(2,5-difluorophenyl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 2-amino-1-(2,5-difluorophenyl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 2-amino-1-(2,5-difluorophenyl)-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCC(N)C(=O)c1cc(F)ccc1F.
What is the InChIKey of 2-amino-1-(2,5-difluorophenyl)-4-methylsulfonylbutan-1-one?
The InChIKey is YYQYLGYSOGAADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3S/c1-18(16,17)5-4-10(14)11(15)8-6-7(12)2-3-9(8)13/h2-3,6,10H,4-5,14H2,1H3.
What are the key properties of 2-amino-1-(2,5-difluorophenyl)-4-methylsulfonylbutan-1-one?
2-amino-1-(2,5-difluorophenyl)-4-methylsulfonylbutan-1-one has a molecular weight of 277.29 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2,5-difluorophenyl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 116551905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).