N-(2-benzylsulfanylethyl)-2-chloro-4,5-difluorobenzamide

C16H14ClF2NOS — CID 32965453

IUPACN-(2-benzylsulfanylethyl)-2-chloro-4,5-difluorobenzamide
SMILESO=C(NCCSCc1ccccc1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H14ClF2NOS/c17-13-9-15(19)14(18)8-12(13)16(21)20-6-7-22-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,20,21)
InChIKeyAQEKGNFAOKDWNG-UHFFFAOYSA-N
MW341.81 g/mol
LogP4.28
Rot. Bonds6

About N-(2-benzylsulfanylethyl)-2-chloro-4,5-difluorobenzamide

N-(2-benzylsulfanylethyl)-2-chloro-4,5-difluorobenzamide (PubChem CID 32965453) has the molecular formula C16H14ClF2NOS and a molecular weight of 341.81 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-chloro-4,5-difluorobenzamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-chloro-4,5-difluorobenzamide
PubChem CID32965453
Molecular FormulaC16H14ClF2NOS
Molecular Weight341.81 g/mol
Exact Mass341.05
IUPAC NameN-(2-benzylsulfanylethyl)-2-chloro-4,5-difluorobenzamide
SMILESO=C(NCCSCc1ccccc1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H14ClF2NOS/c17-13-9-15(19)14(18)8-12(13)16(21)20-6-7-22-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,20,21)
InChIKeyAQEKGNFAOKDWNG-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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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5-(benzenesulfonamido)-N-(2-benzylsulfanylethyl)-2-chlorobenzamide
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N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-chloro-4,5-difluorobenzamide
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N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-fluorophenyl)acetamide
CID 100635104
N-(2-benzylsulfanylethyl)-2-methoxybenzamide
CID 5225725
2-chloro-4,5-difluoro-N-[2-(2-fluorophenoxy)ethyl]benzamide
CID 3107152
N-[2-(1-benzylimidazol-2-yl)ethyl]-2-chloro-4,5-difluorobenzamide
CID 134039701
N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide
CID 9470342
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Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-chloro-4,5-difluorobenzamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-chloro-4,5-difluorobenzamide (CID 32965453) is N-(2-benzylsulfanylethyl)-2-chloro-4,5-difluorobenzamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-chloro-4,5-difluorobenzamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-chloro-4,5-difluorobenzamide is O=C(NCCSCc1ccccc1)c1cc(F)c(F)cc1Cl.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-chloro-4,5-difluorobenzamide?
The InChIKey is AQEKGNFAOKDWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2NOS/c17-13-9-15(19)14(18)8-12(13)16(21)20-6-7-22-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,20,21).
What are the key properties of N-(2-benzylsulfanylethyl)-2-chloro-4,5-difluorobenzamide?
N-(2-benzylsulfanylethyl)-2-chloro-4,5-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-benzylsulfanylethyl)-2-chloro-4,5-difluorobenzamide is sourced from PubChem (CID 32965453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).