N-[1-(2,4-difluorophenyl)ethyl]-2-propan-2-ylsulfonylacetamide

C13H17F2NO3S — CID 87023939

IUPACN-[1-(2,4-difluorophenyl)ethyl]-2-propan-2-ylsulfonylacetamide
SMILESCC(NC(=O)CS(=O)(=O)C(C)C)c1ccc(F)cc1F
InChIInChI=1S/C13H17F2NO3S/c1-8(2)20(18,19)7-13(17)16-9(3)11-5-4-10(14)6-12(11)15/h4-6,8-9H,7H2,1-3H3,(H,16,17)
InChIKeyGLPSBRYQBJABJC-UHFFFAOYSA-N
MW305.35 g/mol
LogP1.97
Rot. Bonds5

About N-[1-(2,4-difluorophenyl)ethyl]-2-propan-2-ylsulfonylacetamide

N-[1-(2,4-difluorophenyl)ethyl]-2-propan-2-ylsulfonylacetamide (PubChem CID 87023939) has the molecular formula C13H17F2NO3S and a molecular weight of 305.35 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)ethyl]-2-propan-2-ylsulfonylacetamide.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)ethyl]-2-propan-2-ylsulfonylacetamide
PubChem CID87023939
Molecular FormulaC13H17F2NO3S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC NameN-[1-(2,4-difluorophenyl)ethyl]-2-propan-2-ylsulfonylacetamide
SMILESCC(NC(=O)CS(=O)(=O)C(C)C)c1ccc(F)cc1F
InChIInChI=1S/C13H17F2NO3S/c1-8(2)20(18,19)7-13(17)16-9(3)11-5-4-10(14)6-12(11)15/h4-6,8-9H,7H2,1-3H3,(H,16,17)
InChIKeyGLPSBRYQBJABJC-UHFFFAOYSA-N
XLogP1.97
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(tert-butylamino)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 31311994
N-[1-(2,4-difluorophenyl)ethyl]-2-(4-hydroxyphenyl)acetamide
CID 78806063
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 8782184
N-[1-(2,4-difluorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 51150426
6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid
CID 60941112
2-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetamide
CID 94081336
N-[1-(2,4-difluorophenyl)ethyl]-2-oxopropanamide
CID 70339940
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2,3,4-trifluoroanilino)acetamide
CID 31675054
N-[1-(2,4-difluorophenyl)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 177351939
N-[1-(2,4-difluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119686258
2-cyclopentyl-N-[1-(2,4-difluorophenyl)ethyl]acetamide
CID 78778579
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-phenoxyacetamide
CID 8782142

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-2-propan-2-ylsulfonylacetamide?
The IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-2-propan-2-ylsulfonylacetamide (CID 87023939) is N-[1-(2,4-difluorophenyl)ethyl]-2-propan-2-ylsulfonylacetamide.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)ethyl]-2-propan-2-ylsulfonylacetamide?
The canonical SMILES for N-[1-(2,4-difluorophenyl)ethyl]-2-propan-2-ylsulfonylacetamide is CC(NC(=O)CS(=O)(=O)C(C)C)c1ccc(F)cc1F.
What is the InChIKey of N-[1-(2,4-difluorophenyl)ethyl]-2-propan-2-ylsulfonylacetamide?
The InChIKey is GLPSBRYQBJABJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3S/c1-8(2)20(18,19)7-13(17)16-9(3)11-5-4-10(14)6-12(11)15/h4-6,8-9H,7H2,1-3H3,(H,16,17).
What are the key properties of N-[1-(2,4-difluorophenyl)ethyl]-2-propan-2-ylsulfonylacetamide?
N-[1-(2,4-difluorophenyl)ethyl]-2-propan-2-ylsulfonylacetamide has a molecular weight of 305.35 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)ethyl]-2-propan-2-ylsulfonylacetamide is sourced from PubChem (CID 87023939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).