N-[3-benzylsulfanyl-4-[(4-cyanophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide

C29H22ClFN2O2S — CID 167200168

IUPACN-[3-benzylsulfanyl-4-[(4-cyanophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide
SMILESN#Cc1ccc(OCc2ccc(NC(=O)Cc3ccc(F)cc3Cl)cc2SCc2ccccc2)cc1
InChIInChI=1S/C29H22ClFN2O2S/c30-27-15-24(31)10-8-22(27)14-29(34)33-25-11-9-23(18-35-26-12-6-20(17-32)7-13-26)28(16-25)36-19-21-4-2-1-3-5-21/h1-13,15-16H,14,18-19H2,(H,33,34)
InChIKeyRMWJICHHYDXCLK-UHFFFAOYSA-N
MW517.03 g/mol
LogP7.40
Rot. Bonds9

About N-[3-benzylsulfanyl-4-[(4-cyanophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide

N-[3-benzylsulfanyl-4-[(4-cyanophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide (PubChem CID 167200168) has the molecular formula C29H22ClFN2O2S and a molecular weight of 517.03 g/mol. Its IUPAC name is N-[3-benzylsulfanyl-4-[(4-cyanophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[3-benzylsulfanyl-4-[(4-cyanophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide
PubChem CID167200168
Molecular FormulaC29H22ClFN2O2S
Molecular Weight517.03 g/mol
Exact Mass516.11
IUPAC NameN-[3-benzylsulfanyl-4-[(4-cyanophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide
SMILESN#Cc1ccc(OCc2ccc(NC(=O)Cc3ccc(F)cc3Cl)cc2SCc2ccccc2)cc1
InChIInChI=1S/C29H22ClFN2O2S/c30-27-15-24(31)10-8-22(27)14-29(34)33-25-11-9-23(18-35-26-12-6-20(17-32)7-13-26)28(16-25)36-19-21-4-2-1-3-5-21/h1-13,15-16H,14,18-19H2,(H,33,34)
InChIKeyRMWJICHHYDXCLK-UHFFFAOYSA-N
XLogP7.40
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-benzylsulfanyl-4-[(4-cyanophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)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-[3-benzylsulfanyl-4-[(2,4-difluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide
CID 167200715
N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide
CID 167200778
N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide
CID 167200135
(1S)-2-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol
CID 51989098
2-(2-chloro-5-fluorophenyl)-N-[4-[(4-fluorophenoxy)methyl]-3-sulfamoylphenyl]acetamide
CID 164596527
N-(2-chloro-4-fluorophenyl)-2-(4-cyanophenoxy)acetamide
CID 7771641
1-[3-[(4-cyanophenoxy)methyl]phenyl]-3-(3,5-difluorophenyl)urea
CID 155673807
(2R)-2-(4-cyanophenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 2541572
N-[4-(4-cyanoanilino)phenyl]-2-(3-fluorophenyl)acetamide
CID 112990067
2-(2-chloro-6-fluorophenyl)-N-[3-[(3-cyanophenyl)methoxy]phenyl]acetamide
CID 39001170
1-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-2-phenylhydrazine
CID 169385678
2-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528196

Frequently Asked Questions

What is the IUPAC name of N-[3-benzylsulfanyl-4-[(4-cyanophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide?
The IUPAC name of N-[3-benzylsulfanyl-4-[(4-cyanophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide (CID 167200168) is N-[3-benzylsulfanyl-4-[(4-cyanophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for N-[3-benzylsulfanyl-4-[(4-cyanophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for N-[3-benzylsulfanyl-4-[(4-cyanophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide is N#Cc1ccc(OCc2ccc(NC(=O)Cc3ccc(F)cc3Cl)cc2SCc2ccccc2)cc1.
What is the InChIKey of N-[3-benzylsulfanyl-4-[(4-cyanophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide?
The InChIKey is RMWJICHHYDXCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClFN2O2S/c30-27-15-24(31)10-8-22(27)14-29(34)33-25-11-9-23(18-35-26-12-6-20(17-32)7-13-26)28(16-25)36-19-21-4-2-1-3-5-21/h1-13,15-16H,14,18-19H2,(H,33,34).
What are the key properties of N-[3-benzylsulfanyl-4-[(4-cyanophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide?
N-[3-benzylsulfanyl-4-[(4-cyanophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide has a molecular weight of 517.03 g/mol, XLogP of 7.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzylsulfanyl-4-[(4-cyanophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 167200168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).