2-(cyanomethylsulfonyl)-N-(4-methylphenyl)acetamide

C11H12N2O3S — CID 39159152

IUPAC2-(cyanomethylsulfonyl)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CS(=O)(=O)CC#N)cc1
InChIInChI=1S/C11H12N2O3S/c1-9-2-4-10(5-3-9)13-11(14)8-17(15,16)7-6-12/h2-5H,7-8H2,1H3,(H,13,14)
InChIKeyKRTZYPXIPJIWMC-UHFFFAOYSA-N
MW252.29 g/mol
LogP0.87
Rot. Bonds4

About 2-(cyanomethylsulfonyl)-N-(4-methylphenyl)acetamide

2-(cyanomethylsulfonyl)-N-(4-methylphenyl)acetamide (PubChem CID 39159152) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-(cyanomethylsulfonyl)-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfonyl)-N-(4-methylphenyl)acetamide
PubChem CID39159152
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name2-(cyanomethylsulfonyl)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CS(=O)(=O)CC#N)cc1
InChIInChI=1S/C11H12N2O3S/c1-9-2-4-10(5-3-9)13-11(14)8-17(15,16)7-6-12/h2-5H,7-8H2,1H3,(H,13,14)
InChIKeyKRTZYPXIPJIWMC-UHFFFAOYSA-N
XLogP0.87
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(cyanomethylsulfonyl)-N-(4-methylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetate
CID 6986822
2-[(2-cyanophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
CID 39159153
2-[2-(4-methylanilino)-2-oxoethyl]sulfonyl-N-propylacetamide
CID 39083686
2-[2-(4-methylanilino)-2-oxoethyl]sulfonyl-N-[(4-methylphenyl)methyl]acetamide
CID 39083709
2-[2-(4-methylanilino)-2-oxoethyl]sulfonyl-N-prop-2-enylacetamide
CID 39083697
2-[2-(1-adamantylamino)-2-oxoethyl]sulfonyl-N-(4-methylphenyl)acetamide
CID 39083744
2-(2-cyanoethylsulfonyl)-N-(2,5-dimethylphenyl)acetamide
CID 82181488
2-[2-[butyl(methyl)amino]-2-oxoethyl]sulfonyl-N-(4-methylphenyl)acetamide
CID 39076479
2-(3-cyanopropylsulfonyl)-N-(2,4-dimethylphenyl)acetamide
CID 82183116
2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
CID 7731168
2-(cyanomethylsulfonyl)-N-(2,4-dichlorophenyl)acetamide
CID 96694943
N-(3-methylphenyl)-2-prop-2-ynylsulfonylacetamide
CID 82368875

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfonyl)-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-(cyanomethylsulfonyl)-N-(4-methylphenyl)acetamide (CID 39159152) is 2-(cyanomethylsulfonyl)-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-(cyanomethylsulfonyl)-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-(cyanomethylsulfonyl)-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CS(=O)(=O)CC#N)cc1.
What is the InChIKey of 2-(cyanomethylsulfonyl)-N-(4-methylphenyl)acetamide?
The InChIKey is KRTZYPXIPJIWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-9-2-4-10(5-3-9)13-11(14)8-17(15,16)7-6-12/h2-5H,7-8H2,1H3,(H,13,14).
What are the key properties of 2-(cyanomethylsulfonyl)-N-(4-methylphenyl)acetamide?
2-(cyanomethylsulfonyl)-N-(4-methylphenyl)acetamide has a molecular weight of 252.29 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfonyl)-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 39159152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).