N-benzyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide

C17H18FNOS — CID 5154303

IUPACN-benzyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide
SMILESO=C(CCSCc1cccc(F)c1)NCc1ccccc1
InChIInChI=1S/C17H18FNOS/c18-16-8-4-7-15(11-16)13-21-10-9-17(20)19-12-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H,19,20)
InChIKeyNUSNEAANAJVXLQ-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.77
Rot. Bonds7

About N-benzyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide

N-benzyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide (PubChem CID 5154303) has the molecular formula C17H18FNOS and a molecular weight of 303.40 g/mol. Its IUPAC name is N-benzyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide
PubChem CID5154303
Molecular FormulaC17H18FNOS
Molecular Weight303.40 g/mol
Exact Mass303.11
IUPAC NameN-benzyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide
SMILESO=C(CCSCc1cccc(F)c1)NCc1ccccc1
InChIInChI=1S/C17H18FNOS/c18-16-8-4-7-15(11-16)13-21-10-9-17(20)19-12-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H,19,20)
InChIKeyNUSNEAANAJVXLQ-UHFFFAOYSA-N
XLogP3.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.77
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 N-benzyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide?
The IUPAC name of N-benzyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide (CID 5154303) is N-benzyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide.
What is the SMILES notation for N-benzyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide?
The canonical SMILES for N-benzyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide is O=C(CCSCc1cccc(F)c1)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide?
The InChIKey is NUSNEAANAJVXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNOS/c18-16-8-4-7-15(11-16)13-21-10-9-17(20)19-12-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H,19,20).
What are the key properties of N-benzyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide?
N-benzyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide has a molecular weight of 303.40 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 5154303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).