N-(3-cyanophenyl)-4-(2-methoxyethylsulfanyl)butanamide

C14H18N2O2S — CID 43446104

IUPACN-(3-cyanophenyl)-4-(2-methoxyethylsulfanyl)butanamide
SMILESCOCCSCCCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C14H18N2O2S/c1-18-7-9-19-8-3-6-14(17)16-13-5-2-4-12(10-13)11-15/h2,4-5,10H,3,6-9H2,1H3,(H,16,17)
InChIKeyHKUHBFLYRPZTCE-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.66
Rot. Bonds8

About N-(3-cyanophenyl)-4-(2-methoxyethylsulfanyl)butanamide

N-(3-cyanophenyl)-4-(2-methoxyethylsulfanyl)butanamide (PubChem CID 43446104) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is N-(3-cyanophenyl)-4-(2-methoxyethylsulfanyl)butanamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-4-(2-methoxyethylsulfanyl)butanamide
PubChem CID43446104
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC NameN-(3-cyanophenyl)-4-(2-methoxyethylsulfanyl)butanamide
SMILESCOCCSCCCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C14H18N2O2S/c1-18-7-9-19-8-3-6-14(17)16-13-5-2-4-12(10-13)11-15/h2,4-5,10H,3,6-9H2,1H3,(H,16,17)
InChIKeyHKUHBFLYRPZTCE-UHFFFAOYSA-N
XLogP2.66
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.66
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

methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate
CID 43617799
4-butylsulfanyl-N-(3-cyanophenyl)butanamide
CID 43615804
N-(3-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide
CID 28982247
ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate
CID 43618394
N-(3-cyanophenyl)-4-(3-methoxypropylsulfinyl)butanamide
CID 64690023
N-(3-cyanophenyl)octanamide
CID 4958584
N-(3-cyanophenyl)-3-[2-hydroxyethyl(2-methoxyethyl)amino]propanamide
CID 115666864
N-(3-cyanophenyl)-3-(2-methylpropylsulfanyl)propanamide
CID 28887997
N-(3-cyanophenyl)-4-(3,4-dimethoxyphenyl)butanamide
CID 110428452
N-(3-cyanophenyl)-3-(3-methylbutan-2-ylsulfanyl)propanamide
CID 103706215
[3-(3-cyanoanilino)-3-oxopropyl]phosphonic acid
CID 125478329
N-(3-cyanophenyl)-4-(2-cyclopropylethoxy)butanamide
CID 106201586

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-4-(2-methoxyethylsulfanyl)butanamide?
The IUPAC name of N-(3-cyanophenyl)-4-(2-methoxyethylsulfanyl)butanamide (CID 43446104) is N-(3-cyanophenyl)-4-(2-methoxyethylsulfanyl)butanamide.
What is the SMILES notation for N-(3-cyanophenyl)-4-(2-methoxyethylsulfanyl)butanamide?
The canonical SMILES for N-(3-cyanophenyl)-4-(2-methoxyethylsulfanyl)butanamide is COCCSCCCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of N-(3-cyanophenyl)-4-(2-methoxyethylsulfanyl)butanamide?
The InChIKey is HKUHBFLYRPZTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-18-7-9-19-8-3-6-14(17)16-13-5-2-4-12(10-13)11-15/h2,4-5,10H,3,6-9H2,1H3,(H,16,17).
What are the key properties of N-(3-cyanophenyl)-4-(2-methoxyethylsulfanyl)butanamide?
N-(3-cyanophenyl)-4-(2-methoxyethylsulfanyl)butanamide has a molecular weight of 278.38 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-4-(2-methoxyethylsulfanyl)butanamide is sourced from PubChem (CID 43446104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).