2-acetamido-N-(3-fluorophenyl)-4-methylsulfonylbutanamide

C13H17FN2O4S — CID 3363005

IUPAC2-acetamido-N-(3-fluorophenyl)-4-methylsulfonylbutanamide
SMILESCC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C13H17FN2O4S/c1-9(17)15-12(6-7-21(2,19)20)13(18)16-11-5-3-4-10(14)8-11/h3-5,8,12H,6-7H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyRUAZMOQGFMUULG-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.70
Rot. Bonds6

About 2-acetamido-N-(3-fluorophenyl)-4-methylsulfonylbutanamide

2-acetamido-N-(3-fluorophenyl)-4-methylsulfonylbutanamide (PubChem CID 3363005) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-acetamido-N-(3-fluorophenyl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-acetamido-N-(3-fluorophenyl)-4-methylsulfonylbutanamide
PubChem CID3363005
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name2-acetamido-N-(3-fluorophenyl)-4-methylsulfonylbutanamide
SMILESCC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C13H17FN2O4S/c1-9(17)15-12(6-7-21(2,19)20)13(18)16-11-5-3-4-10(14)8-11/h3-5,8,12H,6-7H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyRUAZMOQGFMUULG-UHFFFAOYSA-N
XLogP0.70
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Cyclohexyl-methanesulfonyl-amino)-N-(2,4-difluoro-phenyl)-acetamide
CID 954246
N~2~-cyclohexyl-N~1~-(2-fluorophenyl)-N~2~-(methylsulfonyl)glycinamide
CID 964121
2-[cyclohexyl(methylsulfonyl)amino]-N-(4-fluorophenyl)acetamide
CID 2111492
N-(2-cyclohexylsulfanylethyl)-2-(N-methylsulfonylanilino)acetamide
CID 2930050
N-Tert-butyl-2-[N-(2-fluorophenyl)-1-(5-oxothiolan-3-YL)formamido]acetamide
CID 3227527
thioacetic acid S-{(S)-6-[((S)-6-oxo-piperidine-2-carbonyl)-amino]-6-phenylcarbamoyl-hexyl}ester
CID 71506894
Thioacetic acid S-{(S)-6-[((R)-6-oxo-piperidine-2-carbonyl)-amino]-6-phenylcarbamoyl-hexyl}ester
CID 71534515
N-Cyclopentyl-N-cyclopentylcarbamoylmethyl-2-[(4-fluoro-phenylcarbamoyl)-methanesulfinyl]-acetamide
CID 644408
N-(tert-Butylcarbamoyl-methyl)-2-[(4-fluoro-phenylcarbamoyl)-methanesulfinyl]-N-phenyl-acetamide
CID 649456
N-Cyclohexyl-N-cyclopentylcarbamoylmethyl-2-[(4-fluoro-phenylcarbamoyl)-methanesulfinyl]-acetamide
CID 650700
2-[3-fluoro(methylsulfonyl)anilino]-N-propylacetamide
CID 1729001
2-[3-fluoro(methylsulfonyl)anilino]-N-(1-isopropyl-2-methylpropyl)acetamide
CID 1815770

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(3-fluorophenyl)-4-methylsulfonylbutanamide?
The IUPAC name of 2-acetamido-N-(3-fluorophenyl)-4-methylsulfonylbutanamide (CID 3363005) is 2-acetamido-N-(3-fluorophenyl)-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-acetamido-N-(3-fluorophenyl)-4-methylsulfonylbutanamide?
The canonical SMILES for 2-acetamido-N-(3-fluorophenyl)-4-methylsulfonylbutanamide is CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1cccc(F)c1.
What is the InChIKey of 2-acetamido-N-(3-fluorophenyl)-4-methylsulfonylbutanamide?
The InChIKey is RUAZMOQGFMUULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-9(17)15-12(6-7-21(2,19)20)13(18)16-11-5-3-4-10(14)8-11/h3-5,8,12H,6-7H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of 2-acetamido-N-(3-fluorophenyl)-4-methylsulfonylbutanamide?
2-acetamido-N-(3-fluorophenyl)-4-methylsulfonylbutanamide has a molecular weight of 316.35 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(3-fluorophenyl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 3363005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).