N-(2-acetamidoethyl)-2-(3,4-difluorophenyl)sulfanylacetamide

C12H14F2N2O2S — CID 78811528

IUPACN-(2-acetamidoethyl)-2-(3,4-difluorophenyl)sulfanylacetamide
SMILESCC(=O)NCCNC(=O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2N2O2S/c1-8(17)15-4-5-16-12(18)7-19-9-2-3-10(13)11(14)6-9/h2-3,6H,4-5,7H2,1H3,(H,15,17)(H,16,18)
InChIKeyWMLNYPBNYVCMRP-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.31
Rot. Bonds6

About N-(2-acetamidoethyl)-2-(3,4-difluorophenyl)sulfanylacetamide

N-(2-acetamidoethyl)-2-(3,4-difluorophenyl)sulfanylacetamide (PubChem CID 78811528) has the molecular formula C12H14F2N2O2S and a molecular weight of 288.32 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-(3,4-difluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-(3,4-difluorophenyl)sulfanylacetamide
PubChem CID78811528
Molecular FormulaC12H14F2N2O2S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC NameN-(2-acetamidoethyl)-2-(3,4-difluorophenyl)sulfanylacetamide
SMILESCC(=O)NCCNC(=O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2N2O2S/c1-8(17)15-4-5-16-12(18)7-19-9-2-3-10(13)11(14)6-9/h2-3,6H,4-5,7H2,1H3,(H,15,17)(H,16,18)
InChIKeyWMLNYPBNYVCMRP-UHFFFAOYSA-N
XLogP1.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-difluorophenyl)sulfanyl-N-[3-(methylamino)propyl]acetamide
CID 119432812
2-(3,4-difluorophenyl)sulfanyl-N-(5-hydroxypentyl)acetamide
CID 107319095
2-(3,4-difluorophenyl)sulfanyl-N-methylacetamide
CID 60665693
ethyl 4-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]butanoate
CID 60665471
2-(3,4-difluorophenyl)sulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 78810219
N-(3,3-difluoro-2-hydroxypropyl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 103770230
2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 9055689
2-(3,4-difluorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide
CID 47788993
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 54990911
2-(3,4-difluorophenyl)sulfanyl-N-(2-phenylbutyl)acetamide
CID 134008249
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011227
N-[(2-chlorophenyl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 7736953

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-(3,4-difluorophenyl)sulfanylacetamide?
The IUPAC name of N-(2-acetamidoethyl)-2-(3,4-difluorophenyl)sulfanylacetamide (CID 78811528) is N-(2-acetamidoethyl)-2-(3,4-difluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2-(3,4-difluorophenyl)sulfanylacetamide?
The canonical SMILES for N-(2-acetamidoethyl)-2-(3,4-difluorophenyl)sulfanylacetamide is CC(=O)NCCNC(=O)CSc1ccc(F)c(F)c1.
What is the InChIKey of N-(2-acetamidoethyl)-2-(3,4-difluorophenyl)sulfanylacetamide?
The InChIKey is WMLNYPBNYVCMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2S/c1-8(17)15-4-5-16-12(18)7-19-9-2-3-10(13)11(14)6-9/h2-3,6H,4-5,7H2,1H3,(H,15,17)(H,16,18).
What are the key properties of N-(2-acetamidoethyl)-2-(3,4-difluorophenyl)sulfanylacetamide?
N-(2-acetamidoethyl)-2-(3,4-difluorophenyl)sulfanylacetamide has a molecular weight of 288.32 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-(3,4-difluorophenyl)sulfanylacetamide is sourced from PubChem (CID 78811528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).