N-[4-(3-chlorophenyl)-3-(2-cyanophenoxy)phenyl]-2-(4-ethylsulfanylphenyl)acetamide

C29H23ClN2O2S — CID 123794161

IUPACN-[4-(3-chlorophenyl)-3-(2-cyanophenoxy)phenyl]-2-(4-ethylsulfanylphenyl)acetamide
SMILESCCSc1ccc(CC(=O)Nc2ccc(-c3cccc(Cl)c3)c(Oc3ccccc3C#N)c2)cc1
InChIInChI=1S/C29H23ClN2O2S/c1-2-35-25-13-10-20(11-14-25)16-29(33)32-24-12-15-26(21-7-5-8-23(30)17-21)28(18-24)34-27-9-4-3-6-22(27)19-31/h3-15,17-18H,2,16H2,1H3,(H,32,33)
InChIKeyUFQYQTWTPOEXNU-UHFFFAOYSA-N
MW499.04 g/mol
LogP7.96
Rot. Bonds8

About N-[4-(3-chlorophenyl)-3-(2-cyanophenoxy)phenyl]-2-(4-ethylsulfanylphenyl)acetamide

N-[4-(3-chlorophenyl)-3-(2-cyanophenoxy)phenyl]-2-(4-ethylsulfanylphenyl)acetamide (PubChem CID 123794161) has the molecular formula C29H23ClN2O2S and a molecular weight of 499.04 g/mol. Its IUPAC name is N-[4-(3-chlorophenyl)-3-(2-cyanophenoxy)phenyl]-2-(4-ethylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(3-chlorophenyl)-3-(2-cyanophenoxy)phenyl]-2-(4-ethylsulfanylphenyl)acetamide
PubChem CID123794161
Molecular FormulaC29H23ClN2O2S
Molecular Weight499.04 g/mol
Exact Mass498.12
IUPAC NameN-[4-(3-chlorophenyl)-3-(2-cyanophenoxy)phenyl]-2-(4-ethylsulfanylphenyl)acetamide
SMILESCCSc1ccc(CC(=O)Nc2ccc(-c3cccc(Cl)c3)c(Oc3ccccc3C#N)c2)cc1
InChIInChI=1S/C29H23ClN2O2S/c1-2-35-25-13-10-20(11-14-25)16-29(33)32-24-12-15-26(21-7-5-8-23(30)17-21)28(18-24)34-27-9-4-3-6-22(27)19-31/h3-15,17-18H,2,16H2,1H3,(H,32,33)
InChIKeyUFQYQTWTPOEXNU-UHFFFAOYSA-N
XLogP7.96
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.04
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3-chlorophenoxy)-4-(3,4-difluorophenyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 123750729
2-(4-ethylsulfanylphenyl)-N-[4-(3-fluorophenyl)-3-phenoxyphenyl]acetamide
CID 123858744
N-[4-(3-chlorophenyl)-3-(2-fluorophenoxy)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 72544310
N-[4-(3-chlorophenyl)-3-phenoxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 72545950
2-(4-ethylsulfanylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide
CID 123900194
N-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide
CID 16854452
N-[3-(3-fluorophenoxy)-4-(3-fluorophenyl)phenyl]-2-(4-methylsulfanylphenyl)acetamide
CID 123822037
2-(4-ethylsulfanylphenyl)-N-[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]acetamide
CID 144539996
2-(4-ethylsulfanylphenyl)-N-[4-(6-fluoro-3-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]acetamide
CID 123638254
N-[3-(3-fluorophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 123702204
N-[4-[2-(2,4-dichlorophenyl)propan-2-yloxy]-3-fluorophenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 145196889
N-[3-(3-cyanophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide
CID 72544539

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chlorophenyl)-3-(2-cyanophenoxy)phenyl]-2-(4-ethylsulfanylphenyl)acetamide?
The IUPAC name of N-[4-(3-chlorophenyl)-3-(2-cyanophenoxy)phenyl]-2-(4-ethylsulfanylphenyl)acetamide (CID 123794161) is N-[4-(3-chlorophenyl)-3-(2-cyanophenoxy)phenyl]-2-(4-ethylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[4-(3-chlorophenyl)-3-(2-cyanophenoxy)phenyl]-2-(4-ethylsulfanylphenyl)acetamide?
The canonical SMILES for N-[4-(3-chlorophenyl)-3-(2-cyanophenoxy)phenyl]-2-(4-ethylsulfanylphenyl)acetamide is CCSc1ccc(CC(=O)Nc2ccc(-c3cccc(Cl)c3)c(Oc3ccccc3C#N)c2)cc1.
What is the InChIKey of N-[4-(3-chlorophenyl)-3-(2-cyanophenoxy)phenyl]-2-(4-ethylsulfanylphenyl)acetamide?
The InChIKey is UFQYQTWTPOEXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O2S/c1-2-35-25-13-10-20(11-14-25)16-29(33)32-24-12-15-26(21-7-5-8-23(30)17-21)28(18-24)34-27-9-4-3-6-22(27)19-31/h3-15,17-18H,2,16H2,1H3,(H,32,33).
What are the key properties of N-[4-(3-chlorophenyl)-3-(2-cyanophenoxy)phenyl]-2-(4-ethylsulfanylphenyl)acetamide?
N-[4-(3-chlorophenyl)-3-(2-cyanophenoxy)phenyl]-2-(4-ethylsulfanylphenyl)acetamide has a molecular weight of 499.04 g/mol, XLogP of 7.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chlorophenyl)-3-(2-cyanophenoxy)phenyl]-2-(4-ethylsulfanylphenyl)acetamide is sourced from PubChem (CID 123794161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).