2-(3-bromo-4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide

C20H16BrFN2OS — CID 52687951

IUPAC2-(3-bromo-4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
SMILESO=C(Cc1ccc(F)c(Br)c1)Nc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C20H16BrFN2OS/c21-18-10-14(3-8-19(18)22)11-20(25)24-16-4-6-17(7-5-16)26-13-15-2-1-9-23-12-15/h1-10,12H,11,13H2,(H,24,25)
InChIKeyLNCXPLIRGSCFIB-UHFFFAOYSA-N
MW431.33 g/mol
LogP5.46
Rot. Bonds6

About 2-(3-bromo-4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide

2-(3-bromo-4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide (PubChem CID 52687951) has the molecular formula C20H16BrFN2OS and a molecular weight of 431.33 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
PubChem CID52687951
Molecular FormulaC20H16BrFN2OS
Molecular Weight431.33 g/mol
Exact Mass430.02
IUPAC Name2-(3-bromo-4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
SMILESO=C(Cc1ccc(F)c(Br)c1)Nc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C20H16BrFN2OS/c21-18-10-14(3-8-19(18)22)11-20(25)24-16-4-6-17(7-5-16)26-13-15-2-1-9-23-12-15/h1-10,12H,11,13H2,(H,24,25)
InChIKeyLNCXPLIRGSCFIB-UHFFFAOYSA-N
XLogP5.46
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.33
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide (CID 52687951) is 2-(3-bromo-4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide is O=C(Cc1ccc(F)c(Br)c1)Nc1ccc(SCc2cccnc2)cc1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide?
The InChIKey is LNCXPLIRGSCFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2OS/c21-18-10-14(3-8-19(18)22)11-20(25)24-16-4-6-17(7-5-16)26-13-15-2-1-9-23-12-15/h1-10,12H,11,13H2,(H,24,25).
What are the key properties of 2-(3-bromo-4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide?
2-(3-bromo-4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide has a molecular weight of 431.33 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 52687951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).