2-(cyanomethylsulfanyl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide

C18H18N2O3S — CID 43069042

IUPAC2-(cyanomethylsulfanyl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
SMILESCCOc1ccc(Oc2ccc(NC(=O)CSCC#N)cc2)cc1
InChIInChI=1S/C18H18N2O3S/c1-2-22-15-7-9-17(10-8-15)23-16-5-3-14(4-6-16)20-18(21)13-24-12-11-19/h3-10H,2,12-13H2,1H3,(H,20,21)
InChIKeyZWRSCFCNPRMHJR-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.07
Rot. Bonds8

About 2-(cyanomethylsulfanyl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide

2-(cyanomethylsulfanyl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide (PubChem CID 43069042) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
PubChem CID43069042
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-(cyanomethylsulfanyl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
SMILESCCOc1ccc(Oc2ccc(NC(=O)CSCC#N)cc2)cc1
InChIInChI=1S/C18H18N2O3S/c1-2-22-15-7-9-17(10-8-15)23-16-5-3-14(4-6-16)20-18(21)13-24-12-11-19/h3-10H,2,12-13H2,1H3,(H,20,21)
InChIKeyZWRSCFCNPRMHJR-UHFFFAOYSA-N
XLogP4.07
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(cyanomethylsulfanyl)-N-(4-ethoxy-3-methoxyphenyl)acetamide
CID 43069150
2-(cyanomethylsulfanyl)-N-[4-(2-cyanophenoxy)phenyl]acetamide
CID 51092504
2-(2-amino-2-sulfanylideneethyl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 39159101
propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43069113
N-(4-butan-2-ylphenyl)-2-(cyanomethylsulfanyl)acetamide
CID 43071670
N-(4-ethoxyphenyl)-2-phenacylsulfanylacetamide
CID 23408886
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
CID 37034593
2-[4-[[2-(cyanomethylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 43171904
2-[2-(2-aminoethoxy)ethylsulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 82181056
3-amino-N-[4-(4-ethoxyphenoxy)phenyl]butanamide
CID 119680037
N-[4-(4-bromophenyl)sulfanylphenyl]-2-(cyanomethylsulfanyl)acetamide
CID 39909047
N-[4-(4-ethoxyphenoxy)phenyl]-2-(2-hydroxyphenyl)acetamide
CID 60615952

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide (CID 43069042) is 2-(cyanomethylsulfanyl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide is CCOc1ccc(Oc2ccc(NC(=O)CSCC#N)cc2)cc1.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide?
The InChIKey is ZWRSCFCNPRMHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-2-22-15-7-9-17(10-8-15)23-16-5-3-14(4-6-16)20-18(21)13-24-12-11-19/h3-10H,2,12-13H2,1H3,(H,20,21).
What are the key properties of 2-(cyanomethylsulfanyl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide?
2-(cyanomethylsulfanyl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide has a molecular weight of 342.42 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide is sourced from PubChem (CID 43069042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).