N-(2-cyanophenyl)-2-(2-methoxyethylsulfanyl)benzamide

C17H16N2O2S — CID 2218466

IUPACN-(2-cyanophenyl)-2-(2-methoxyethylsulfanyl)benzamide
SMILESCOCCSc1ccccc1C(=O)Nc1ccccc1C#N
InChIInChI=1S/C17H16N2O2S/c1-21-10-11-22-16-9-5-3-7-14(16)17(20)19-15-8-4-2-6-13(15)12-18/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyCLFYRRLEVMSHTI-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.55
Rot. Bonds6

About N-(2-cyanophenyl)-2-(2-methoxyethylsulfanyl)benzamide

N-(2-cyanophenyl)-2-(2-methoxyethylsulfanyl)benzamide (PubChem CID 2218466) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-(2-methoxyethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-(2-methoxyethylsulfanyl)benzamide
PubChem CID2218466
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC NameN-(2-cyanophenyl)-2-(2-methoxyethylsulfanyl)benzamide
SMILESCOCCSc1ccccc1C(=O)Nc1ccccc1C#N
InChIInChI=1S/C17H16N2O2S/c1-21-10-11-22-16-9-5-3-7-14(16)17(20)19-15-8-4-2-6-13(15)12-18/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyCLFYRRLEVMSHTI-UHFFFAOYSA-N
XLogP3.55
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
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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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-(2-methoxyethylsulfanyl)benzamide?
The IUPAC name of N-(2-cyanophenyl)-2-(2-methoxyethylsulfanyl)benzamide (CID 2218466) is N-(2-cyanophenyl)-2-(2-methoxyethylsulfanyl)benzamide.
What is the SMILES notation for N-(2-cyanophenyl)-2-(2-methoxyethylsulfanyl)benzamide?
The canonical SMILES for N-(2-cyanophenyl)-2-(2-methoxyethylsulfanyl)benzamide is COCCSc1ccccc1C(=O)Nc1ccccc1C#N.
What is the InChIKey of N-(2-cyanophenyl)-2-(2-methoxyethylsulfanyl)benzamide?
The InChIKey is CLFYRRLEVMSHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-21-10-11-22-16-9-5-3-7-14(16)17(20)19-15-8-4-2-6-13(15)12-18/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of N-(2-cyanophenyl)-2-(2-methoxyethylsulfanyl)benzamide?
N-(2-cyanophenyl)-2-(2-methoxyethylsulfanyl)benzamide has a molecular weight of 312.39 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2-(2-methoxyethylsulfanyl)benzamide is sourced from PubChem (CID 2218466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).