2-acetamido-N-[2-chloro-4-(trifluoromethyl)phenyl]-3-sulfanylpropanamide

C12H12ClF3N2O2S — CID 107769554

IUPAC2-acetamido-N-[2-chloro-4-(trifluoromethyl)phenyl]-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H12ClF3N2O2S/c1-6(19)17-10(5-21)11(20)18-9-3-2-7(4-8(9)13)12(14,15)16/h2-4,10,21H,5H2,1H3,(H,17,19)(H,18,20)
InChIKeyJMHLEIGRHFBVLS-UHFFFAOYSA-N
MW340.75 g/mol
LogP2.73
Rot. Bonds4

About 2-acetamido-N-[2-chloro-4-(trifluoromethyl)phenyl]-3-sulfanylpropanamide

2-acetamido-N-[2-chloro-4-(trifluoromethyl)phenyl]-3-sulfanylpropanamide (PubChem CID 107769554) has the molecular formula C12H12ClF3N2O2S and a molecular weight of 340.75 g/mol. Its IUPAC name is 2-acetamido-N-[2-chloro-4-(trifluoromethyl)phenyl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-[2-chloro-4-(trifluoromethyl)phenyl]-3-sulfanylpropanamide
PubChem CID107769554
Molecular FormulaC12H12ClF3N2O2S
Molecular Weight340.75 g/mol
Exact Mass340.03
IUPAC Name2-acetamido-N-[2-chloro-4-(trifluoromethyl)phenyl]-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H12ClF3N2O2S/c1-6(19)17-10(5-21)11(20)18-9-3-2-7(4-8(9)13)12(14,15)16/h2-4,10,21H,5H2,1H3,(H,17,19)(H,18,20)
InChIKeyJMHLEIGRHFBVLS-UHFFFAOYSA-N
XLogP2.73
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.75
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-acetamido-N-[2-chloro-4-(trifluoromethyl)phenyl]-3-sulfanylpropanamide 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

(2R)-2-acetamido-N-(2-chlorophenyl)-3-sulfanylpropanamide
CID 59293509
2-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 43707417
2-carbamothioyl-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide
CID 63669300
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-iodoacetamide
CID 166140537
2-acetamido-N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide
CID 107769305
2-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-sulfanylpropanamide
CID 107769620
2-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 43707397
2-chloro-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]acetamide
CID 63669317
2-acetamido-N-(2-chloro-4,6-difluorophenyl)-3-sulfanylpropanamide
CID 107769794
N-[2-chloro-4-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide
CID 17102264
3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid
CID 55234535
2-acetamido-N-(5-bromo-2,4-difluorophenyl)-3-sulfanylpropanamide
CID 107769972

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[2-chloro-4-(trifluoromethyl)phenyl]-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-[2-chloro-4-(trifluoromethyl)phenyl]-3-sulfanylpropanamide (CID 107769554) is 2-acetamido-N-[2-chloro-4-(trifluoromethyl)phenyl]-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-[2-chloro-4-(trifluoromethyl)phenyl]-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-[2-chloro-4-(trifluoromethyl)phenyl]-3-sulfanylpropanamide is CC(=O)NC(CS)C(=O)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-acetamido-N-[2-chloro-4-(trifluoromethyl)phenyl]-3-sulfanylpropanamide?
The InChIKey is JMHLEIGRHFBVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O2S/c1-6(19)17-10(5-21)11(20)18-9-3-2-7(4-8(9)13)12(14,15)16/h2-4,10,21H,5H2,1H3,(H,17,19)(H,18,20).
What are the key properties of 2-acetamido-N-[2-chloro-4-(trifluoromethyl)phenyl]-3-sulfanylpropanamide?
2-acetamido-N-[2-chloro-4-(trifluoromethyl)phenyl]-3-sulfanylpropanamide has a molecular weight of 340.75 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[2-chloro-4-(trifluoromethyl)phenyl]-3-sulfanylpropanamide is sourced from PubChem (CID 107769554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).