N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenoxy)acetamide

C20H22N2O2S — CID 8757102

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)NCCSCc2ccccc2C#N)cc1
InChIInChI=1S/C20H22N2O2S/c1-2-16-7-9-19(10-8-16)24-14-20(23)22-11-12-25-15-18-6-4-3-5-17(18)13-21/h3-10H,2,11-12,14-15H2,1H3,(H,22,23)
InChIKeyACDUGDJWSIQUBV-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.55
Rot. Bonds9

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenoxy)acetamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenoxy)acetamide (PubChem CID 8757102) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenoxy)acetamide
PubChem CID8757102
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)NCCSCc2ccccc2C#N)cc1
InChIInChI=1S/C20H22N2O2S/c1-2-16-7-9-19(10-8-16)24-14-20(23)22-11-12-25-15-18-6-4-3-5-17(18)13-21/h3-10H,2,11-12,14-15H2,1H3,(H,22,23)
InChIKeyACDUGDJWSIQUBV-UHFFFAOYSA-N
XLogP3.55
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide
CID 8757095
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 8757113
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 8757183
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide
CID 8757035
2-(2-cyanophenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 51195284
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(2-hydroxyphenyl)propanamide
CID 46653285
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 24548844
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-cyanophenoxy)acetamide
CID 7582555
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46653455
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 46448957
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3-phenylpropylsulfonyl)acetamide
CID 46460118

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenoxy)acetamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenoxy)acetamide (CID 8757102) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenoxy)acetamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenoxy)acetamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenoxy)acetamide is CCc1ccc(OCC(=O)NCCSCc2ccccc2C#N)cc1.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenoxy)acetamide?
The InChIKey is ACDUGDJWSIQUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-2-16-7-9-19(10-8-16)24-14-20(23)22-11-12-25-15-18-6-4-3-5-17(18)13-21/h3-10H,2,11-12,14-15H2,1H3,(H,22,23).
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenoxy)acetamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenoxy)acetamide has a molecular weight of 354.48 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenoxy)acetamide is sourced from PubChem (CID 8757102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).