2-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]sulfinyl-N-methylacetamide

C12H13F2NO3S — CID 114232235

IUPAC2-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]sulfinyl-N-methylacetamide
SMILESCNC(=O)CS(=O)C(C)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H13F2NO3S/c1-7(19(18)6-11(16)15-2)12(17)9-4-3-8(13)5-10(9)14/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyJTLKLWACVQQOET-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.03
Rot. Bonds5

About 2-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]sulfinyl-N-methylacetamide

2-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]sulfinyl-N-methylacetamide (PubChem CID 114232235) has the molecular formula C12H13F2NO3S and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]sulfinyl-N-methylacetamide.

Molecular Properties

Compound Name2-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]sulfinyl-N-methylacetamide
PubChem CID114232235
Molecular FormulaC12H13F2NO3S
Molecular Weight289.30 g/mol
Exact Mass289.06
IUPAC Name2-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]sulfinyl-N-methylacetamide
SMILESCNC(=O)CS(=O)C(C)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H13F2NO3S/c1-7(19(18)6-11(16)15-2)12(17)9-4-3-8(13)5-10(9)14/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyJTLKLWACVQQOET-UHFFFAOYSA-N
XLogP1.03
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 63319815
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(2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one
CID 9106630
2,4-difluoro-N-[2-(methylamino)-2-oxoethoxy]benzamide
CID 110495725
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CID 43017989
2-chloro-1-(2,4-difluorophenyl)butan-1-one
CID 130136877
1-(2,4-difluorophenyl)-2-piperazin-1-ylpropan-1-one
CID 62052304
2,4-difluoro-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120832356
1-(2,4-difluorophenyl)-2-propylsulfinylethanone
CID 64639884
1-[4-fluoro-2-(methylamino)phenyl]-1-oxopropane-2-sulfinate
CID 57048356
N-(1-aminopropan-2-yl)-2,4-difluorobenzamide
CID 63731532

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]sulfinyl-N-methylacetamide?
The IUPAC name of 2-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]sulfinyl-N-methylacetamide (CID 114232235) is 2-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]sulfinyl-N-methylacetamide.
What is the SMILES notation for 2-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]sulfinyl-N-methylacetamide?
The canonical SMILES for 2-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]sulfinyl-N-methylacetamide is CNC(=O)CS(=O)C(C)C(=O)c1ccc(F)cc1F.
What is the InChIKey of 2-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]sulfinyl-N-methylacetamide?
The InChIKey is JTLKLWACVQQOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3S/c1-7(19(18)6-11(16)15-2)12(17)9-4-3-8(13)5-10(9)14/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]sulfinyl-N-methylacetamide?
2-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]sulfinyl-N-methylacetamide has a molecular weight of 289.30 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]sulfinyl-N-methylacetamide is sourced from PubChem (CID 114232235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).