3-[(2-fluorophenyl)methylsulfanyl]-N-[(3-methoxyphenyl)methyl]propanamide

C18H20FNO2S — CID 5053730

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(CNC(=O)CCSCc2ccccc2F)c1
InChIInChI=1S/C18H20FNO2S/c1-22-16-7-4-5-14(11-16)12-20-18(21)9-10-23-13-15-6-2-3-8-17(15)19/h2-8,11H,9-10,12-13H2,1H3,(H,20,21)
InChIKeyFWCNTBBLYSTUPO-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.77
Rot. Bonds8

About 3-[(2-fluorophenyl)methylsulfanyl]-N-[(3-methoxyphenyl)methyl]propanamide

3-[(2-fluorophenyl)methylsulfanyl]-N-[(3-methoxyphenyl)methyl]propanamide (PubChem CID 5053730) has the molecular formula C18H20FNO2S and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-N-[(3-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-N-[(3-methoxyphenyl)methyl]propanamide
PubChem CID5053730
Molecular FormulaC18H20FNO2S
Molecular Weight333.43 g/mol
Exact Mass333.12
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(CNC(=O)CCSCc2ccccc2F)c1
InChIInChI=1S/C18H20FNO2S/c1-22-16-7-4-5-14(11-16)12-20-18(21)9-10-23-13-15-6-2-3-8-17(15)19/h2-8,11H,9-10,12-13H2,1H3,(H,20,21)
InChIKeyFWCNTBBLYSTUPO-UHFFFAOYSA-N
XLogP3.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-N-[(3-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-N-[(3-methoxyphenyl)methyl]propanamide (CID 5053730) is 3-[(2-fluorophenyl)methylsulfanyl]-N-[(3-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-N-[(3-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-N-[(3-methoxyphenyl)methyl]propanamide is COc1cccc(CNC(=O)CCSCc2ccccc2F)c1.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-N-[(3-methoxyphenyl)methyl]propanamide?
The InChIKey is FWCNTBBLYSTUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2S/c1-22-16-7-4-5-14(11-16)12-20-18(21)9-10-23-13-15-6-2-3-8-17(15)19/h2-8,11H,9-10,12-13H2,1H3,(H,20,21).
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-N-[(3-methoxyphenyl)methyl]propanamide?
3-[(2-fluorophenyl)methylsulfanyl]-N-[(3-methoxyphenyl)methyl]propanamide has a molecular weight of 333.43 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-N-[(3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 5053730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).