N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide

C17H17ClFNO2S — CID 2177998

IUPACN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCSCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H17ClFNO2S/c1-22-13-7-5-12(6-8-13)17(21)20-9-10-23-11-14-15(18)3-2-4-16(14)19/h2-8H,9-11H2,1H3,(H,20,21)
InChIKeySAHAGUUSZKLWDL-UHFFFAOYSA-N
MW353.85 g/mol
LogP4.15
Rot. Bonds7

About N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide (PubChem CID 2177998) has the molecular formula C17H17ClFNO2S and a molecular weight of 353.85 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide
PubChem CID2177998
Molecular FormulaC17H17ClFNO2S
Molecular Weight353.85 g/mol
Exact Mass353.07
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCSCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H17ClFNO2S/c1-22-13-7-5-12(6-8-13)17(21)20-9-10-23-11-14-15(18)3-2-4-16(14)19/h2-8H,9-11H2,1H3,(H,20,21)
InChIKeySAHAGUUSZKLWDL-UHFFFAOYSA-N
XLogP4.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide (CID 2177998) is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCSCc2c(F)cccc2Cl)cc1.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide?
The InChIKey is SAHAGUUSZKLWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO2S/c1-22-13-7-5-12(6-8-13)17(21)20-9-10-23-11-14-15(18)3-2-4-16(14)19/h2-8H,9-11H2,1H3,(H,20,21).
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide?
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide has a molecular weight of 353.85 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 2177998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).