N-(2-benzylsulfanylethyl)-4-fluorobenzamide

C16H16FNOS — CID 2284450

IUPACN-(2-benzylsulfanylethyl)-4-fluorobenzamide
SMILESO=C(NCCSCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H16FNOS/c17-15-8-6-14(7-9-15)16(19)18-10-11-20-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,18,19)
InChIKeyQAZGOWBHQPVGQC-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.49
Rot. Bonds6

About N-(2-benzylsulfanylethyl)-4-fluorobenzamide

N-(2-benzylsulfanylethyl)-4-fluorobenzamide (PubChem CID 2284450) has the molecular formula C16H16FNOS and a molecular weight of 289.38 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-4-fluorobenzamide
PubChem CID2284450
Molecular FormulaC16H16FNOS
Molecular Weight289.38 g/mol
Exact Mass289.09
IUPAC NameN-(2-benzylsulfanylethyl)-4-fluorobenzamide
SMILESO=C(NCCSCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H16FNOS/c17-15-8-6-14(7-9-15)16(19)18-10-11-20-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,18,19)
InChIKeyQAZGOWBHQPVGQC-UHFFFAOYSA-N
XLogP3.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.49
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-(2-benzylsulfanylethyl)-4-fluorobenzamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-4-fluorobenzamide (CID 2284450) is N-(2-benzylsulfanylethyl)-4-fluorobenzamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-4-fluorobenzamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-4-fluorobenzamide is O=C(NCCSCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-4-fluorobenzamide?
The InChIKey is QAZGOWBHQPVGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS/c17-15-8-6-14(7-9-15)16(19)18-10-11-20-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,18,19).
What are the key properties of N-(2-benzylsulfanylethyl)-4-fluorobenzamide?
N-(2-benzylsulfanylethyl)-4-fluorobenzamide has a molecular weight of 289.38 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-4-fluorobenzamide is sourced from PubChem (CID 2284450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).