N-(3-chlorophenyl)-2-(2-cyanoethylsulfanyl)acetamide

C11H11ClN2OS — CID 82181411

IUPACN-(3-chlorophenyl)-2-(2-cyanoethylsulfanyl)acetamide
SMILESN#CCCSCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C11H11ClN2OS/c12-9-3-1-4-10(7-9)14-11(15)8-16-6-2-5-13/h1,3-4,7H,2,6,8H2,(H,14,15)
InChIKeyKWJGDGNWTKQNBF-UHFFFAOYSA-N
MW254.74 g/mol
LogP2.93
Rot. Bonds5

About N-(3-chlorophenyl)-2-(2-cyanoethylsulfanyl)acetamide

N-(3-chlorophenyl)-2-(2-cyanoethylsulfanyl)acetamide (PubChem CID 82181411) has the molecular formula C11H11ClN2OS and a molecular weight of 254.74 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(2-cyanoethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(2-cyanoethylsulfanyl)acetamide
PubChem CID82181411
Molecular FormulaC11H11ClN2OS
Molecular Weight254.74 g/mol
Exact Mass254.03
IUPAC NameN-(3-chlorophenyl)-2-(2-cyanoethylsulfanyl)acetamide
SMILESN#CCCSCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C11H11ClN2OS/c12-9-3-1-4-10(7-9)14-11(15)8-16-6-2-5-13/h1,3-4,7H,2,6,8H2,(H,14,15)
InChIKeyKWJGDGNWTKQNBF-UHFFFAOYSA-N
XLogP2.93
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-chlorophenyl)-2-(2-cyanoethylsulfanyl)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-(2-aminoethoxy)ethylsulfanyl]-N-(3-chlorophenyl)acetamide
CID 82181058
N-(4-tert-butylphenyl)-2-(2-cyanoethylsulfanyl)acetamide
CID 82531496
N-(3-chlorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide
CID 7467403
N-(3-chlorophenyl)-4-[(2-cyanoacetyl)amino]benzamide
CID 2475447
2-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 62646994
N,N'-bis(3-chlorophenyl)pentanediamide
CID 1011389
N-(2-bromophenyl)-2-(2-cyanoethylsulfanyl)acetamide
CID 82531499
2-[(3-chlorophenyl)methylsulfanyl]-N-[3-(hydroxymethyl)phenyl]acetamide
CID 60629859
2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]-N-(3-chlorophenyl)acetamide
CID 60570053
N-(3-chlorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)acetamide
CID 106428862
2-[(3-chlorophenyl)methylsulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 18269298
[2-(3-chloroanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684346

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(2-cyanoethylsulfanyl)acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-(2-cyanoethylsulfanyl)acetamide (CID 82181411) is N-(3-chlorophenyl)-2-(2-cyanoethylsulfanyl)acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-(2-cyanoethylsulfanyl)acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(2-cyanoethylsulfanyl)acetamide is N#CCCSCC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-(2-cyanoethylsulfanyl)acetamide?
The InChIKey is KWJGDGNWTKQNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2OS/c12-9-3-1-4-10(7-9)14-11(15)8-16-6-2-5-13/h1,3-4,7H,2,6,8H2,(H,14,15).
What are the key properties of N-(3-chlorophenyl)-2-(2-cyanoethylsulfanyl)acetamide?
N-(3-chlorophenyl)-2-(2-cyanoethylsulfanyl)acetamide has a molecular weight of 254.74 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-(2-cyanoethylsulfanyl)acetamide is sourced from PubChem (CID 82181411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).