N-butan-2-yl-N-[(2-fluorophenyl)methyl]-2-methylsulfonylacetamide

C14H20FNO3S — CID 46989891

IUPACN-butan-2-yl-N-[(2-fluorophenyl)methyl]-2-methylsulfonylacetamide
SMILESCCC(C)N(Cc1ccccc1F)C(=O)CS(C)(=O)=O
InChIInChI=1S/C14H20FNO3S/c1-4-11(2)16(14(17)10-20(3,18)19)9-12-7-5-6-8-13(12)15/h5-8,11H,4,9-10H2,1-3H3
InChIKeyCQQBEPVDLFINRV-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.00
Rot. Bonds6

About N-butan-2-yl-N-[(2-fluorophenyl)methyl]-2-methylsulfonylacetamide

N-butan-2-yl-N-[(2-fluorophenyl)methyl]-2-methylsulfonylacetamide (PubChem CID 46989891) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is N-butan-2-yl-N-[(2-fluorophenyl)methyl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[(2-fluorophenyl)methyl]-2-methylsulfonylacetamide
PubChem CID46989891
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC NameN-butan-2-yl-N-[(2-fluorophenyl)methyl]-2-methylsulfonylacetamide
SMILESCCC(C)N(Cc1ccccc1F)C(=O)CS(C)(=O)=O
InChIInChI=1S/C14H20FNO3S/c1-4-11(2)16(14(17)10-20(3,18)19)9-12-7-5-6-8-13(12)15/h5-8,11H,4,9-10H2,1-3H3
InChIKeyCQQBEPVDLFINRV-UHFFFAOYSA-N
XLogP2.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-N-butyl-2-(2-fluorophenyl)acetamide
CID 78805640
N-butan-2-yl-2-[(2-fluorophenyl)methyl-propanoylamino]propanamide
CID 133226127
(2S)-2-[[2-(2-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100633860
(2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100626686
2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132611682
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125109690
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 133257302
N-cyclopropyl-2-(2-fluorophenyl)-N-[(2S)-1-methylsulfonylpropan-2-yl]acetamide
CID 96539492
N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 133225962
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125096879
N-butan-2-yl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133233836
(2R)-N-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100560411

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[(2-fluorophenyl)methyl]-2-methylsulfonylacetamide?
The IUPAC name of N-butan-2-yl-N-[(2-fluorophenyl)methyl]-2-methylsulfonylacetamide (CID 46989891) is N-butan-2-yl-N-[(2-fluorophenyl)methyl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-butan-2-yl-N-[(2-fluorophenyl)methyl]-2-methylsulfonylacetamide?
The canonical SMILES for N-butan-2-yl-N-[(2-fluorophenyl)methyl]-2-methylsulfonylacetamide is CCC(C)N(Cc1ccccc1F)C(=O)CS(C)(=O)=O.
What is the InChIKey of N-butan-2-yl-N-[(2-fluorophenyl)methyl]-2-methylsulfonylacetamide?
The InChIKey is CQQBEPVDLFINRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-4-11(2)16(14(17)10-20(3,18)19)9-12-7-5-6-8-13(12)15/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of N-butan-2-yl-N-[(2-fluorophenyl)methyl]-2-methylsulfonylacetamide?
N-butan-2-yl-N-[(2-fluorophenyl)methyl]-2-methylsulfonylacetamide has a molecular weight of 301.38 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[(2-fluorophenyl)methyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 46989891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).