N-benzyl-2-(2-cyanoethylsulfonyl)acetamide

C12H14N2O3S — CID 82181512

IUPACN-benzyl-2-(2-cyanoethylsulfonyl)acetamide
SMILESN#CCCS(=O)(=O)CC(=O)NCc1ccccc1
InChIInChI=1S/C12H14N2O3S/c13-7-4-8-18(16,17)10-12(15)14-9-11-5-2-1-3-6-11/h1-3,5-6H,4,8-10H2,(H,14,15)
InChIKeyRSVUXMGYFCAFKJ-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.63
Rot. Bonds6

About N-benzyl-2-(2-cyanoethylsulfonyl)acetamide

N-benzyl-2-(2-cyanoethylsulfonyl)acetamide (PubChem CID 82181512) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is N-benzyl-2-(2-cyanoethylsulfonyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(2-cyanoethylsulfonyl)acetamide
PubChem CID82181512
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC NameN-benzyl-2-(2-cyanoethylsulfonyl)acetamide
SMILESN#CCCS(=O)(=O)CC(=O)NCc1ccccc1
InChIInChI=1S/C12H14N2O3S/c13-7-4-8-18(16,17)10-12(15)14-9-11-5-2-1-3-6-11/h1-3,5-6H,4,8-10H2,(H,14,15)
InChIKeyRSVUXMGYFCAFKJ-UHFFFAOYSA-N
XLogP0.63
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-benzyl-2-(2-cyanoethylsulfonyl)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-cyanoethylsulfonyl)-N-(1-phenylethyl)acetamide
CID 82181529
2-[[2-(benzylamino)-2-oxoethyl]amino]-N-(2-cyanoethyl)acetamide
CID 60972076
2-(2-cyanoethylsulfonyl)-N-(2-methylphenyl)acetamide
CID 82181486
sodium;N-benzyl-2-cyanoacetamide;hydride
CID 173433462
2-[(4-aminophenyl)methylsulfonyl]-N-benzylacetamide
CID 94804309
N-benzyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonylacetamide
CID 39083624
N-[(4-fluoro-3-methylphenyl)methyl]-2-(3-phenylpropylsulfonyl)acetamide
CID 39293355
N-[(4-chlorophenyl)methyl]-2-propylsulfonylacetamide
CID 47207530
N-[(4-fluorophenyl)methyl]-2-propylsulfonylacetamide
CID 47207572
3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfonylpropanenitrile
CID 82531670
N-benzyl-2-cyano-3-oxobutanamide
CID 47275479
4-[[[2-(2-methoxyethylsulfonyl)acetyl]amino]methyl]benzoic acid
CID 119353555

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2-cyanoethylsulfonyl)acetamide?
The IUPAC name of N-benzyl-2-(2-cyanoethylsulfonyl)acetamide (CID 82181512) is N-benzyl-2-(2-cyanoethylsulfonyl)acetamide.
What is the SMILES notation for N-benzyl-2-(2-cyanoethylsulfonyl)acetamide?
The canonical SMILES for N-benzyl-2-(2-cyanoethylsulfonyl)acetamide is N#CCCS(=O)(=O)CC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(2-cyanoethylsulfonyl)acetamide?
The InChIKey is RSVUXMGYFCAFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c13-7-4-8-18(16,17)10-12(15)14-9-11-5-2-1-3-6-11/h1-3,5-6H,4,8-10H2,(H,14,15).
What are the key properties of N-benzyl-2-(2-cyanoethylsulfonyl)acetamide?
N-benzyl-2-(2-cyanoethylsulfonyl)acetamide has a molecular weight of 266.32 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2-cyanoethylsulfonyl)acetamide is sourced from PubChem (CID 82181512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).