2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3,4-trifluorophenyl)acetamide

C16H11F3N2OS — CID 8967350

IUPAC2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESN#Cc1ccccc1CSCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H11F3N2OS/c17-12-5-6-13(16(19)15(12)18)21-14(22)9-23-8-11-4-2-1-3-10(11)7-20/h1-6H,8-9H2,(H,21,22)
InChIKeyPOEJWBIBQMFTBK-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.85
Rot. Bonds5

About 2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3,4-trifluorophenyl)acetamide

2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 8967350) has the molecular formula C16H11F3N2OS and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID8967350
Molecular FormulaC16H11F3N2OS
Molecular Weight336.34 g/mol
Exact Mass336.05
IUPAC Name2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESN#Cc1ccccc1CSCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H11F3N2OS/c17-12-5-6-13(16(19)15(12)18)21-14(22)9-23-8-11-4-2-1-3-10(11)7-20/h1-6H,8-9H2,(H,21,22)
InChIKeyPOEJWBIBQMFTBK-UHFFFAOYSA-N
XLogP3.85
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3,4-trifluorophenyl)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

methyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 8967384
N-(2-cyanophenyl)-2-(2,3,4-trifluoroanilino)acetamide
CID 30716981
2-[(2-cyanophenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8967852
N-(3-cyanophenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967300
2-[(2-cyanophenyl)methylsulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 8967517
N-benzyl-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967089
N-[(2R)-butan-2-yl]-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967589
N-(4-bromo-3-methylphenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967245
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 24548844
2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 8967856
3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanylpropanoic acid
CID 43237288
methyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate
CID 82178721

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3,4-trifluorophenyl)acetamide (CID 8967350) is 2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3,4-trifluorophenyl)acetamide is N#Cc1ccccc1CSCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is POEJWBIBQMFTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2OS/c17-12-5-6-13(16(19)15(12)18)21-14(22)9-23-8-11-4-2-1-3-10(11)7-20/h1-6H,8-9H2,(H,21,22).
What are the key properties of 2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 336.34 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 8967350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).