N-(2-cyanophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide

C13H16N2O3S2 — CID 63659032

IUPACN-(2-cyanophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide
SMILESCS(=O)(=O)CCSCCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C13H16N2O3S2/c1-20(17,18)9-8-19-7-6-13(16)15-12-5-3-2-4-11(12)10-14/h2-5H,6-9H2,1H3,(H,15,16)
InChIKeyAMMTZMFRIJDQMF-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.66
Rot. Bonds7

About N-(2-cyanophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide

N-(2-cyanophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide (PubChem CID 63659032) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is N-(2-cyanophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide
PubChem CID63659032
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC NameN-(2-cyanophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide
SMILESCS(=O)(=O)CCSCCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C13H16N2O3S2/c1-20(17,18)9-8-19-7-6-13(16)15-12-5-3-2-4-11(12)10-14/h2-5H,6-9H2,1H3,(H,15,16)
InChIKeyAMMTZMFRIJDQMF-UHFFFAOYSA-N
XLogP1.66
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.66
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

N-(2-cyanophenyl)-3-(3-methylbutylsulfanyl)propanamide
CID 107749554
3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237268
N-(2-cyanophenyl)-3-hydroxypropanamide
CID 43165059
N-(2-cyanophenyl)-4-propan-2-ylsulfonylbutanamide
CID 64692660
N-(2-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide
CID 28982248
methyl 9-(2-cyanoanilino)-9-oxononanoate
CID 169087837
N-(4-cyanophenyl)-4-(2-methylsulfonylethylsulfanyl)butanamide
CID 63658851
N-(2-cyanophenyl)-4-(2-methoxyethylsulfonyl)butanamide
CID 64690595
N-(2-cyanophenyl)-3-[cycloheptyl(methylsulfonyl)amino]propanamide
CID 113141082
N-(2-cyanophenyl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41323836
N-(2-cyanophenyl)-2-propan-2-ylsulfonylacetamide
CID 63172628
N-(2-cyanophenyl)-2-(methylamino)acetamide
CID 24697085

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide?
The IUPAC name of N-(2-cyanophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide (CID 63659032) is N-(2-cyanophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide.
What is the SMILES notation for N-(2-cyanophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide?
The canonical SMILES for N-(2-cyanophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide is CS(=O)(=O)CCSCCC(=O)Nc1ccccc1C#N.
What is the InChIKey of N-(2-cyanophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide?
The InChIKey is AMMTZMFRIJDQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-20(17,18)9-8-19-7-6-13(16)15-12-5-3-2-4-11(12)10-14/h2-5H,6-9H2,1H3,(H,15,16).
What are the key properties of N-(2-cyanophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide?
N-(2-cyanophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide has a molecular weight of 312.42 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide is sourced from PubChem (CID 63659032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).