3-[(3-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide

C17H17ClFNOS — CID 4083154

IUPAC3-[(3-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESO=C(CCSCc1cccc(Cl)c1)NCc1ccc(F)cc1
InChIInChI=1S/C17H17ClFNOS/c18-15-3-1-2-14(10-15)12-22-9-8-17(21)20-11-13-4-6-16(19)7-5-13/h1-7,10H,8-9,11-12H2,(H,20,21)
InChIKeyVHXBBHYFMXRYLO-UHFFFAOYSA-N
MW337.85 g/mol
LogP4.42
Rot. Bonds7

About 3-[(3-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide

3-[(3-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 4083154) has the molecular formula C17H17ClFNOS and a molecular weight of 337.85 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID4083154
Molecular FormulaC17H17ClFNOS
Molecular Weight337.85 g/mol
Exact Mass337.07
IUPAC Name3-[(3-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESO=C(CCSCc1cccc(Cl)c1)NCc1ccc(F)cc1
InChIInChI=1S/C17H17ClFNOS/c18-15-3-1-2-14(10-15)12-22-9-8-17(21)20-11-13-4-6-16(19)7-5-13/h1-7,10H,8-9,11-12H2,(H,20,21)
InChIKeyVHXBBHYFMXRYLO-UHFFFAOYSA-N
XLogP4.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(3-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide (CID 4083154) is 3-[(3-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide is O=C(CCSCc1cccc(Cl)c1)NCc1ccc(F)cc1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is VHXBBHYFMXRYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNOS/c18-15-3-1-2-14(10-15)12-22-9-8-17(21)20-11-13-4-6-16(19)7-5-13/h1-7,10H,8-9,11-12H2,(H,20,21).
What are the key properties of 3-[(3-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide?
3-[(3-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 337.85 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 4083154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).