2-(2-cyanoethylsulfonyl)-N-(2,5-dimethylphenyl)acetamide

C13H16N2O3S — CID 82181488

IUPAC2-(2-cyanoethylsulfonyl)-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)CS(=O)(=O)CCC#N)c1
InChIInChI=1S/C13H16N2O3S/c1-10-4-5-11(2)12(8-10)15-13(16)9-19(17,18)7-3-6-14/h4-5,8H,3,7,9H2,1-2H3,(H,15,16)
InChIKeyISDOHHHSQXCOQQ-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.57
Rot. Bonds5

About 2-(2-cyanoethylsulfonyl)-N-(2,5-dimethylphenyl)acetamide

2-(2-cyanoethylsulfonyl)-N-(2,5-dimethylphenyl)acetamide (PubChem CID 82181488) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(2-cyanoethylsulfonyl)-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(2-cyanoethylsulfonyl)-N-(2,5-dimethylphenyl)acetamide
PubChem CID82181488
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-(2-cyanoethylsulfonyl)-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)CS(=O)(=O)CCC#N)c1
InChIInChI=1S/C13H16N2O3S/c1-10-4-5-11(2)12(8-10)15-13(16)9-19(17,18)7-3-6-14/h4-5,8H,3,7,9H2,1-2H3,(H,15,16)
InChIKeyISDOHHHSQXCOQQ-UHFFFAOYSA-N
XLogP1.57
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-cyanopropylsulfonyl)-N-(2,4-dimethylphenyl)acetamide
CID 82183116
2-(3-cyanopropylsulfonyl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 96694836
2-cyano-N-(2,5-dimethylphenyl)acetamide
CID 2360619
N-(2,5-dimethylphenyl)-2-(4-methylphenyl)sulfonylacetamide
CID 2966880
2-(2-cyanoethylsulfonyl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 96694733
2-(3-cyanopropylsulfonyl)-N-(2,3-dimethylphenyl)acetamide
CID 82183117
2-(cyanomethylsulfonyl)-N-(4-methylphenyl)acetamide
CID 39159152
N-(2,5-dimethylphenyl)-2-(methylamino)acetamide
CID 2396341
N-(2-cyanoethyl)-2-(2,5-dimethylanilino)acetamide
CID 28585854
N-(2,5-dimethylphenyl)-2-(4-methylphenyl)acetamide
CID 889351
N-(2,5-dimethylphenyl)-3-(dipropylamino)propanamide
CID 109033115
2-(3-cyanopropylsulfanyl)-N-(2,5-dimethylphenyl)propanamide
CID 82183060

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoethylsulfonyl)-N-(2,5-dimethylphenyl)acetamide?
The IUPAC name of 2-(2-cyanoethylsulfonyl)-N-(2,5-dimethylphenyl)acetamide (CID 82181488) is 2-(2-cyanoethylsulfonyl)-N-(2,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-(2-cyanoethylsulfonyl)-N-(2,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-(2-cyanoethylsulfonyl)-N-(2,5-dimethylphenyl)acetamide is Cc1ccc(C)c(NC(=O)CS(=O)(=O)CCC#N)c1.
What is the InChIKey of 2-(2-cyanoethylsulfonyl)-N-(2,5-dimethylphenyl)acetamide?
The InChIKey is ISDOHHHSQXCOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-10-4-5-11(2)12(8-10)15-13(16)9-19(17,18)7-3-6-14/h4-5,8H,3,7,9H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-cyanoethylsulfonyl)-N-(2,5-dimethylphenyl)acetamide?
2-(2-cyanoethylsulfonyl)-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 280.35 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethylsulfonyl)-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 82181488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).