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

C19H22FNOS — CID 3429614

IUPACN-benzyl-N-ethyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide
SMILESCCN(Cc1ccccc1)C(=O)CCSCc1cccc(F)c1
InChIInChI=1S/C19H22FNOS/c1-2-21(14-16-7-4-3-5-8-16)19(22)11-12-23-15-17-9-6-10-18(20)13-17/h3-10,13H,2,11-12,14-15H2,1H3
InChIKeyORRJODAJOGAFRI-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.50
Rot. Bonds8

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

N-benzyl-N-ethyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide (PubChem CID 3429614) has the molecular formula C19H22FNOS and a molecular weight of 331.46 g/mol. Its IUPAC name is N-benzyl-N-ethyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide
PubChem CID3429614
Molecular FormulaC19H22FNOS
Molecular Weight331.46 g/mol
Exact Mass331.14
IUPAC NameN-benzyl-N-ethyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide
SMILESCCN(Cc1ccccc1)C(=O)CCSCc1cccc(F)c1
InChIInChI=1S/C19H22FNOS/c1-2-21(14-16-7-4-3-5-8-16)19(22)11-12-23-15-17-9-6-10-18(20)13-17/h3-10,13H,2,11-12,14-15H2,1H3
InChIKeyORRJODAJOGAFRI-UHFFFAOYSA-N
XLogP4.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.50
H-Bond Donors ≤ 50
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-N-ethyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide?
The IUPAC name of N-benzyl-N-ethyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide (CID 3429614) is N-benzyl-N-ethyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide.
What is the SMILES notation for N-benzyl-N-ethyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide?
The canonical SMILES for N-benzyl-N-ethyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide is CCN(Cc1ccccc1)C(=O)CCSCc1cccc(F)c1.
What is the InChIKey of N-benzyl-N-ethyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide?
The InChIKey is ORRJODAJOGAFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNOS/c1-2-21(14-16-7-4-3-5-8-16)19(22)11-12-23-15-17-9-6-10-18(20)13-17/h3-10,13H,2,11-12,14-15H2,1H3.
What are the key properties of N-benzyl-N-ethyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide?
N-benzyl-N-ethyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide has a molecular weight of 331.46 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 3429614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).