2-acetamido-N-(3,4-difluorophenyl)-4-methylsulfonylbutanamide

C13H16F2N2O4S — CID 3309957

IUPAC2-acetamido-N-(3,4-difluorophenyl)-4-methylsulfonylbutanamide
SMILESCC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2N2O4S/c1-8(18)16-12(5-6-22(2,20)21)13(19)17-9-3-4-10(14)11(15)7-9/h3-4,7,12H,5-6H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyFRZBTSMZWWJIHX-UHFFFAOYSA-N
MW334.34 g/mol
LogP0.84
Rot. Bonds6

About 2-acetamido-N-(3,4-difluorophenyl)-4-methylsulfonylbutanamide

2-acetamido-N-(3,4-difluorophenyl)-4-methylsulfonylbutanamide (PubChem CID 3309957) has the molecular formula C13H16F2N2O4S and a molecular weight of 334.34 g/mol. Its IUPAC name is 2-acetamido-N-(3,4-difluorophenyl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-acetamido-N-(3,4-difluorophenyl)-4-methylsulfonylbutanamide
PubChem CID3309957
Molecular FormulaC13H16F2N2O4S
Molecular Weight334.34 g/mol
Exact Mass334.08
IUPAC Name2-acetamido-N-(3,4-difluorophenyl)-4-methylsulfonylbutanamide
SMILESCC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2N2O4S/c1-8(18)16-12(5-6-22(2,20)21)13(19)17-9-3-4-10(14)11(15)7-9/h3-4,7,12H,5-6H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyFRZBTSMZWWJIHX-UHFFFAOYSA-N
XLogP0.84
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Sodium Starch Glycolate
CID 47207535
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-(cyclohexylsulfanyl)ethyl]-N~2~-(methylsulfonyl)-N~2~-phenylglycinamide
CID 2930050
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
N-[2-(tert-butylsulfanyl)ethyl]-N~2~-(4-fluorophenyl)-N~2~-(phenylsulfonyl)glycinamide
CID 2288502
N-[2-(tert-butylsulfanyl)ethyl]-N~2~-(4-fluorophenyl)-N~2~-(methylsulfonyl)glycinamide
CID 2290624

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(3,4-difluorophenyl)-4-methylsulfonylbutanamide?
The IUPAC name of 2-acetamido-N-(3,4-difluorophenyl)-4-methylsulfonylbutanamide (CID 3309957) is 2-acetamido-N-(3,4-difluorophenyl)-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-acetamido-N-(3,4-difluorophenyl)-4-methylsulfonylbutanamide?
The canonical SMILES for 2-acetamido-N-(3,4-difluorophenyl)-4-methylsulfonylbutanamide is CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 2-acetamido-N-(3,4-difluorophenyl)-4-methylsulfonylbutanamide?
The InChIKey is FRZBTSMZWWJIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4S/c1-8(18)16-12(5-6-22(2,20)21)13(19)17-9-3-4-10(14)11(15)7-9/h3-4,7,12H,5-6H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of 2-acetamido-N-(3,4-difluorophenyl)-4-methylsulfonylbutanamide?
2-acetamido-N-(3,4-difluorophenyl)-4-methylsulfonylbutanamide has a molecular weight of 334.34 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(3,4-difluorophenyl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 3309957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).