2-amino-1-(3-fluoro-4-pyridinyl)-4-methylsulfonylbutan-1-one

C10H13FN2O3S — CID 116551972

IUPAC2-amino-1-(3-fluoro-4-pyridinyl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)c1ccncc1F
InChIInChI=1S/C10H13FN2O3S/c1-17(15,16)5-3-9(12)10(14)7-2-4-13-6-8(7)11/h2,4,6,9H,3,5,12H2,1H3
InChIKeyCTMIECMIUABGAT-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.17
Rot. Bonds5

About 2-amino-1-(3-fluoro-4-pyridinyl)-4-methylsulfonylbutan-1-one

2-amino-1-(3-fluoro-4-pyridinyl)-4-methylsulfonylbutan-1-one (PubChem CID 116551972) has the molecular formula C10H13FN2O3S and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-amino-1-(3-fluoro-4-pyridinyl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(3-fluoro-4-pyridinyl)-4-methylsulfonylbutan-1-one
PubChem CID116551972
Molecular FormulaC10H13FN2O3S
Molecular Weight260.29 g/mol
Exact Mass260.06
IUPAC Name2-amino-1-(3-fluoro-4-pyridinyl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)c1ccncc1F
InChIInChI=1S/C10H13FN2O3S/c1-17(15,16)5-3-9(12)10(14)7-2-4-13-6-8(7)11/h2,4,6,9H,3,5,12H2,1H3
InChIKeyCTMIECMIUABGAT-UHFFFAOYSA-N
XLogP0.17
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-isoquinolin-5-yl-4-methylsulfonylbutan-1-one
CID 116552118
2-amino-1-(2,5-difluorophenyl)-4-methylsulfonylbutan-1-one
CID 116551905
2-amino-4-methylsulfonyl-1-pyrazin-2-ylbutan-1-one
CID 116552025
2-amino-4-methylsulfonyl-1-pyrimidin-5-ylbutan-1-one
CID 116551916
2-(aminomethyl)-1-(3-fluoro-4-pyridinyl)butan-1-one
CID 116575121
N-tert-butyl-3-fluoro-N-(2-methylsulfonylethyl)pyridine-4-carboxamide
CID 86800886
2-amino-4-methylsulfonyl-1-quinolin-5-ylbutan-1-one
CID 116552040
1-(3-fluoro-4-pyridinyl)-2-hydroxy-3-methylbutan-1-one
CID 103455294
2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one
CID 116551933
3-amino-1-(3-fluoro-4-pyridinyl)pentan-1-one
CID 116609051
2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one
CID 116552047
2-amino-N-methyl-4-methylsulfonyl-N-(1-pyridin-4-ylethyl)butanamide
CID 60962966

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-fluoro-4-pyridinyl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 2-amino-1-(3-fluoro-4-pyridinyl)-4-methylsulfonylbutan-1-one (CID 116551972) is 2-amino-1-(3-fluoro-4-pyridinyl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 2-amino-1-(3-fluoro-4-pyridinyl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 2-amino-1-(3-fluoro-4-pyridinyl)-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCC(N)C(=O)c1ccncc1F.
What is the InChIKey of 2-amino-1-(3-fluoro-4-pyridinyl)-4-methylsulfonylbutan-1-one?
The InChIKey is CTMIECMIUABGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O3S/c1-17(15,16)5-3-9(12)10(14)7-2-4-13-6-8(7)11/h2,4,6,9H,3,5,12H2,1H3.
What are the key properties of 2-amino-1-(3-fluoro-4-pyridinyl)-4-methylsulfonylbutan-1-one?
2-amino-1-(3-fluoro-4-pyridinyl)-4-methylsulfonylbutan-1-one has a molecular weight of 260.29 g/mol, XLogP of 0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-fluoro-4-pyridinyl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 116551972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).