2-(2-cyanoethylsulfonyl)-N-(1-phenylethyl)acetamide

C13H16N2O3S — CID 82181529

IUPAC2-(2-cyanoethylsulfonyl)-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CS(=O)(=O)CCC#N)c1ccccc1
InChIInChI=1S/C13H16N2O3S/c1-11(12-6-3-2-4-7-12)15-13(16)10-19(17,18)9-5-8-14/h2-4,6-7,11H,5,9-10H2,1H3,(H,15,16)
InChIKeyPDNJDROHJFQPGX-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.19
Rot. Bonds6

About 2-(2-cyanoethylsulfonyl)-N-(1-phenylethyl)acetamide

2-(2-cyanoethylsulfonyl)-N-(1-phenylethyl)acetamide (PubChem CID 82181529) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(2-cyanoethylsulfonyl)-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(2-cyanoethylsulfonyl)-N-(1-phenylethyl)acetamide
PubChem CID82181529
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-(2-cyanoethylsulfonyl)-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CS(=O)(=O)CCC#N)c1ccccc1
InChIInChI=1S/C13H16N2O3S/c1-11(12-6-3-2-4-7-12)15-13(16)10-19(17,18)9-5-8-14/h2-4,6-7,11H,5,9-10H2,1H3,(H,15,16)
InChIKeyPDNJDROHJFQPGX-UHFFFAOYSA-N
XLogP1.19
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-[(1R)-1-phenylethyl]acetamide
CID 2164179
2-(2-cyanoethylsulfonyl)-N-(2-methylphenyl)acetamide
CID 82181486
2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-(1-phenylethyl)acetamide
CID 78822968
N-[(1R)-1-phenylethyl]-2-sulfanylacetamide
CID 130013972
N-[(1R)-1-phenylethyl]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 7046108
2-amino-N-(1-phenylethyl)acetamide
CID 10631169
2-fluoro-N-(1-phenylethyl)acetamide
CID 10329953
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-N-[(1R)-1-phenylethyl]acetamide
CID 94180339
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8509036
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylacetamide
CID 94090708
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
2-[2-oxo-2-(1-phenylethylamino)ethoxy]-N-(1-phenylethyl)acetamide
CID 85140182

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoethylsulfonyl)-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-(2-cyanoethylsulfonyl)-N-(1-phenylethyl)acetamide (CID 82181529) is 2-(2-cyanoethylsulfonyl)-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-(2-cyanoethylsulfonyl)-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-(2-cyanoethylsulfonyl)-N-(1-phenylethyl)acetamide is CC(NC(=O)CS(=O)(=O)CCC#N)c1ccccc1.
What is the InChIKey of 2-(2-cyanoethylsulfonyl)-N-(1-phenylethyl)acetamide?
The InChIKey is PDNJDROHJFQPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-11(12-6-3-2-4-7-12)15-13(16)10-19(17,18)9-5-8-14/h2-4,6-7,11H,5,9-10H2,1H3,(H,15,16).
What are the key properties of 2-(2-cyanoethylsulfonyl)-N-(1-phenylethyl)acetamide?
2-(2-cyanoethylsulfonyl)-N-(1-phenylethyl)acetamide has a molecular weight of 280.35 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethylsulfonyl)-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 82181529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).