2-(2-bromoanilino)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide

C16H14BrN3OS — CID 42069221

IUPAC2-(2-bromoanilino)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CNc1ccccc1Br
InChIInChI=1S/C16H14BrN3OS/c17-12-5-1-2-6-13(12)19-11-16(21)20-14-7-3-4-8-15(14)22-10-9-18/h1-8,19H,10-11H2,(H,20,21)
InChIKeyWROIUPJTNHBWSJ-UHFFFAOYSA-N
MW376.28 g/mol
LogP4.12
Rot. Bonds6

About 2-(2-bromoanilino)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide

2-(2-bromoanilino)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide (PubChem CID 42069221) has the molecular formula C16H14BrN3OS and a molecular weight of 376.28 g/mol. Its IUPAC name is 2-(2-bromoanilino)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-bromoanilino)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
PubChem CID42069221
Molecular FormulaC16H14BrN3OS
Molecular Weight376.28 g/mol
Exact Mass375.00
IUPAC Name2-(2-bromoanilino)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CNc1ccccc1Br
InChIInChI=1S/C16H14BrN3OS/c17-12-5-1-2-6-13(12)19-11-16(21)20-14-7-3-4-8-15(14)22-10-9-18/h1-8,19H,10-11H2,(H,20,21)
InChIKeyWROIUPJTNHBWSJ-UHFFFAOYSA-N
XLogP4.12
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(2-bromoanilino)-N-[2-(cyanomethylsulfanyl)phenyl]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

N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-phenylsulfanylanilino)acetamide
CID 42068568
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7484459
N-(2-bromophenyl)-2-(2-cyanoanilino)acetamide
CID 28580893
N-[2-(cyanomethylsulfanyl)phenyl]-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 8633936
2-(2-bromoanilino)-N-[4-(cyanomethyl)phenyl]acetamide
CID 42069262
2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 9105247
2-(benzenesulfonyl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 112779741
N-[2-(cyanomethylsulfanyl)phenyl]-2-(4-fluoro-3-nitroanilino)acetamide
CID 26507948
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 9306403
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984732
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]acetamide
CID 60593002
4-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]amino]-N-cyclohexyl-3-methylbenzamide
CID 60539219

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoanilino)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-(2-bromoanilino)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide (CID 42069221) is 2-(2-bromoanilino)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-(2-bromoanilino)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-(2-bromoanilino)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide is N#CCSc1ccccc1NC(=O)CNc1ccccc1Br.
What is the InChIKey of 2-(2-bromoanilino)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
The InChIKey is WROIUPJTNHBWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3OS/c17-12-5-1-2-6-13(12)19-11-16(21)20-14-7-3-4-8-15(14)22-10-9-18/h1-8,19H,10-11H2,(H,20,21).
What are the key properties of 2-(2-bromoanilino)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
2-(2-bromoanilino)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide has a molecular weight of 376.28 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoanilino)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 42069221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).