2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide

C24H18ClFN2O2S — CID 55727295

IUPAC2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide
SMILESCC(=O)c1ccc(SCC(=O)Nc2ccc(C(C#N)c3ccccc3)c(Cl)c2)c(F)c1
InChIInChI=1S/C24H18ClFN2O2S/c1-15(29)17-7-10-23(22(26)11-17)31-14-24(30)28-18-8-9-19(21(25)12-18)20(13-27)16-5-3-2-4-6-16/h2-12,20H,14H2,1H3,(H,28,30)
InChIKeyZJBXZJPBKQYRJK-UHFFFAOYSA-N
MW452.94 g/mol
LogP6.07
Rot. Bonds7

About 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide

2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide (PubChem CID 55727295) has the molecular formula C24H18ClFN2O2S and a molecular weight of 452.94 g/mol. Its IUPAC name is 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide
PubChem CID55727295
Molecular FormulaC24H18ClFN2O2S
Molecular Weight452.94 g/mol
Exact Mass452.08
IUPAC Name2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide
SMILESCC(=O)c1ccc(SCC(=O)Nc2ccc(C(C#N)c3ccccc3)c(Cl)c2)c(F)c1
InChIInChI=1S/C24H18ClFN2O2S/c1-15(29)17-7-10-23(22(26)11-17)31-14-24(30)28-18-8-9-19(21(25)12-18)20(13-27)16-5-3-2-4-6-16/h2-12,20H,14H2,1H3,(H,28,30)
InChIKeyZJBXZJPBKQYRJK-UHFFFAOYSA-N
XLogP6.07
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.94
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[3-chloro-4-[cyano(phenyl)methyl]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

2-(4-acetylphenoxy)-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide
CID 46479747
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-(4-amino-3,5-dichlorophenyl)acetamide
CID 51193247
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 31504385
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide
CID 35830804
N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide
CID 40649204
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 55779869
1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-[(2S)-2-hydroxypropyl]urea
CID 124623536
1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea
CID 124623537
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-benzylacetamide
CID 35432170
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(4-acetyl-2-fluorophenyl)sulfanylacetamide
CID 34184863
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-quinolin-3-ylacetamide
CID 29330895
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-(4-pyridin-4-yloxyphenyl)acetamide
CID 49363809

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide?
The IUPAC name of 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide (CID 55727295) is 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide?
The canonical SMILES for 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide is CC(=O)c1ccc(SCC(=O)Nc2ccc(C(C#N)c3ccccc3)c(Cl)c2)c(F)c1.
What is the InChIKey of 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide?
The InChIKey is ZJBXZJPBKQYRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O2S/c1-15(29)17-7-10-23(22(26)11-17)31-14-24(30)28-18-8-9-19(21(25)12-18)20(13-27)16-5-3-2-4-6-16/h2-12,20H,14H2,1H3,(H,28,30).
What are the key properties of 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide?
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide has a molecular weight of 452.94 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide is sourced from PubChem (CID 55727295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).