N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide

C19H22FNO2S — CID 132652795

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
SMILESCCC(Oc1ccccc1)C(=O)NCCSCc1ccccc1F
InChIInChI=1S/C19H22FNO2S/c1-2-18(23-16-9-4-3-5-10-16)19(22)21-12-13-24-14-15-8-6-7-11-17(15)20/h3-11,18H,2,12-14H2,1H3,(H,21,22)
InChIKeyLKNXZHDMEZSGNK-UHFFFAOYSA-N
MW347.45 g/mol
LogP4.03
Rot. Bonds9

About N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide (PubChem CID 132652795) has the molecular formula C19H22FNO2S and a molecular weight of 347.45 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
PubChem CID132652795
Molecular FormulaC19H22FNO2S
Molecular Weight347.45 g/mol
Exact Mass347.14
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
SMILESCCC(Oc1ccccc1)C(=O)NCCSCc1ccccc1F
InChIInChI=1S/C19H22FNO2S/c1-2-18(23-16-9-4-3-5-10-16)19(22)21-12-13-24-14-15-8-6-7-11-17(15)20/h3-11,18H,2,12-14H2,1H3,(H,21,22)
InChIKeyLKNXZHDMEZSGNK-UHFFFAOYSA-N
XLogP4.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxypropanamide
CID 132651623
2-(4-chloro-3-methylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide
CID 132660227
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210819
(2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
CID 9173558
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133178633
2-(2,4-dimethylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide
CID 132656452
(2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
CID 9180836
(2R)-2-phenoxy-N-[2-[[(2R)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308794
(2S)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308795
(2R)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308793
(2S)-2-(3-methylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 93486741
(2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenoxy)butanamide
CID 9181230

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide (CID 132652795) is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide is CCC(Oc1ccccc1)C(=O)NCCSCc1ccccc1F.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide?
The InChIKey is LKNXZHDMEZSGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO2S/c1-2-18(23-16-9-4-3-5-10-16)19(22)21-12-13-24-14-15-8-6-7-11-17(15)20/h3-11,18H,2,12-14H2,1H3,(H,21,22).
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide has a molecular weight of 347.45 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide is sourced from PubChem (CID 132652795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).