N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzamide

C16H14ClF2NOS — CID 2741881

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzamide
SMILESO=C(NCCSCc1ccc(Cl)cc1)c1c(F)cccc1F
InChIInChI=1S/C16H14ClF2NOS/c17-12-6-4-11(5-7-12)10-22-9-8-20-16(21)15-13(18)2-1-3-14(15)19/h1-7H,8-10H2,(H,20,21)
InChIKeyQYVZVIUPJXGGFL-UHFFFAOYSA-N
MW341.81 g/mol
LogP4.28
Rot. Bonds6

About N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzamide

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzamide (PubChem CID 2741881) has the molecular formula C16H14ClF2NOS and a molecular weight of 341.81 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzamide
PubChem CID2741881
Molecular FormulaC16H14ClF2NOS
Molecular Weight341.81 g/mol
Exact Mass341.05
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzamide
SMILESO=C(NCCSCc1ccc(Cl)cc1)c1c(F)cccc1F
InChIInChI=1S/C16H14ClF2NOS/c17-12-6-4-11(5-7-12)10-22-9-8-20-16(21)15-13(18)2-1-3-14(15)19/h1-7H,8-10H2,(H,20,21)
InChIKeyQYVZVIUPJXGGFL-UHFFFAOYSA-N
XLogP4.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 54.28
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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Related Compounds

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide
CID 7582460
N-(2-benzylsulfanylethyl)-2-chloro-4,5-difluorobenzamide
CID 32965453
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)acetamide
CID 38016538
2-(2-chloro-6-fluorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 32964688
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 9471951
1-(3-chlorophenyl)-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]urea
CID 126413305
(E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 7582521
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-fluorophenyl)acetamide
CID 100635104
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-iodo-4-methylbenzamide
CID 100523818
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide
CID 3691237
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39549294
(Z)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide
CID 2284812

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzamide (CID 2741881) is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzamide is O=C(NCCSCc1ccc(Cl)cc1)c1c(F)cccc1F.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzamide?
The InChIKey is QYVZVIUPJXGGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2NOS/c17-12-6-4-11(5-7-12)10-22-9-8-20-16(21)15-13(18)2-1-3-14(15)19/h1-7H,8-10H2,(H,20,21).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzamide has a molecular weight of 341.81 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzamide is sourced from PubChem (CID 2741881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).