2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one

C11H14FNO3S — CID 116552047

IUPAC2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)c1cccc(F)c1
InChIInChI=1S/C11H14FNO3S/c1-17(15,16)6-5-10(13)11(14)8-3-2-4-9(12)7-8/h2-4,7,10H,5-6,13H2,1H3
InChIKeyNQNHMGRKYBFIEH-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.77
Rot. Bonds5

About 2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one

2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one (PubChem CID 116552047) has the molecular formula C11H14FNO3S and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one
PubChem CID116552047
Molecular FormulaC11H14FNO3S
Molecular Weight259.30 g/mol
Exact Mass259.07
IUPAC Name2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)c1cccc(F)c1
InChIInChI=1S/C11H14FNO3S/c1-17(15,16)6-5-10(13)11(14)8-3-2-4-9(12)7-8/h2-4,7,10H,5-6,13H2,1H3
InChIKeyNQNHMGRKYBFIEH-UHFFFAOYSA-N
XLogP0.77
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-methylsulfonyl-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 116552038
2-amino-1-(3-fluorophenyl)-4-methoxybutan-1-one
CID 116567366
2-amino-1-(2,5-difluorophenyl)-4-methylsulfonylbutan-1-one
CID 116551905
2-amino-2-chloro-1-(3-fluorophenyl)ethanone
CID 19068512
2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one
CID 116551933
2-amino-N-[2-(3-fluorophenyl)-2-methylpropyl]-4-methylsulfonylbutanamide;hydrochloride
CID 119957543
methyl 2-amino-3-(3-fluorophenyl)-3-oxopropanoate
CID 102028983
2-amino-4-methylsulfonyl-1-pyrimidin-5-ylbutan-1-one
CID 116551916
2-(3-fluorophenyl)-4-methylsulfonylbutan-1-amine
CID 79440305
2-amino-N-(2-chloro-5-fluorophenyl)-4-methylsulfonylbutanamide
CID 103827501
1-(3-fluorophenyl)-2,2-dihydroxyethanone
CID 55282672
(3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 94173994

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one (CID 116552047) is 2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCC(N)C(=O)c1cccc(F)c1.
What is the InChIKey of 2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one?
The InChIKey is NQNHMGRKYBFIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3S/c1-17(15,16)6-5-10(13)11(14)8-3-2-4-9(12)7-8/h2-4,7,10H,5-6,13H2,1H3.
What are the key properties of 2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one?
2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one has a molecular weight of 259.30 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 116552047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).