3-amino-1-(2,3-difluorophenyl)-5-methylsulfonylpentan-2-one

C12H15F2NO3S — CID 116552117

IUPAC3-amino-1-(2,3-difluorophenyl)-5-methylsulfonylpentan-2-one
SMILESCS(=O)(=O)CCC(N)C(=O)Cc1cccc(F)c1F
InChIInChI=1S/C12H15F2NO3S/c1-19(17,18)6-5-10(15)11(16)7-8-3-2-4-9(13)12(8)14/h2-4,10H,5-7,15H2,1H3
InChIKeyFNCLLAJFLQUENJ-UHFFFAOYSA-N
MW291.32 g/mol
LogP0.84
Rot. Bonds6

About 3-amino-1-(2,3-difluorophenyl)-5-methylsulfonylpentan-2-one

3-amino-1-(2,3-difluorophenyl)-5-methylsulfonylpentan-2-one (PubChem CID 116552117) has the molecular formula C12H15F2NO3S and a molecular weight of 291.32 g/mol. Its IUPAC name is 3-amino-1-(2,3-difluorophenyl)-5-methylsulfonylpentan-2-one.

Molecular Properties

Compound Name3-amino-1-(2,3-difluorophenyl)-5-methylsulfonylpentan-2-one
PubChem CID116552117
Molecular FormulaC12H15F2NO3S
Molecular Weight291.32 g/mol
Exact Mass291.07
IUPAC Name3-amino-1-(2,3-difluorophenyl)-5-methylsulfonylpentan-2-one
SMILESCS(=O)(=O)CCC(N)C(=O)Cc1cccc(F)c1F
InChIInChI=1S/C12H15F2NO3S/c1-19(17,18)6-5-10(15)11(16)7-8-3-2-4-9(13)12(8)14/h2-4,10H,5-7,15H2,1H3
InChIKeyFNCLLAJFLQUENJ-UHFFFAOYSA-N
XLogP0.84
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-one
CID 116549114
2-amino-N-(2-bromo-6-fluorophenyl)-4-methylsulfonylbutanamide
CID 107600024
1,2-difluoro-3-(methylsulfonylmethyl)benzene
CID 2761430
5-amino-1-(2,3-difluorophenyl)hexan-2-one
CID 116571825
2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylsulfonylbutanamide;hydrochloride
CID 119956122
1-(2,3-difluorophenyl)-3-ethoxy-4-methylpentan-2-one
CID 116708851
2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one
CID 116552047
6-amino-1-(2,3-difluorophenyl)heptan-2-one
CID 116610280
3-amino-5-methylsulfonyl-1-(2,4,6-trimethylphenyl)pentan-2-one
CID 116552052
4-amino-6-methylsulfonyl-1-thiophen-2-ylhexan-3-one
CID 116551988
2-(2,3-difluorophenyl)acetic acid;hydrochloride
CID 172702403
2-amino-N-(2,5-difluoro-4-methylphenyl)-4-methylsulfonylbutanamide
CID 103586036

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,3-difluorophenyl)-5-methylsulfonylpentan-2-one?
The IUPAC name of 3-amino-1-(2,3-difluorophenyl)-5-methylsulfonylpentan-2-one (CID 116552117) is 3-amino-1-(2,3-difluorophenyl)-5-methylsulfonylpentan-2-one.
What is the SMILES notation for 3-amino-1-(2,3-difluorophenyl)-5-methylsulfonylpentan-2-one?
The canonical SMILES for 3-amino-1-(2,3-difluorophenyl)-5-methylsulfonylpentan-2-one is CS(=O)(=O)CCC(N)C(=O)Cc1cccc(F)c1F.
What is the InChIKey of 3-amino-1-(2,3-difluorophenyl)-5-methylsulfonylpentan-2-one?
The InChIKey is FNCLLAJFLQUENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3S/c1-19(17,18)6-5-10(15)11(16)7-8-3-2-4-9(13)12(8)14/h2-4,10H,5-7,15H2,1H3.
What are the key properties of 3-amino-1-(2,3-difluorophenyl)-5-methylsulfonylpentan-2-one?
3-amino-1-(2,3-difluorophenyl)-5-methylsulfonylpentan-2-one has a molecular weight of 291.32 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,3-difluorophenyl)-5-methylsulfonylpentan-2-one is sourced from PubChem (CID 116552117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).