N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2-pyridin-2-ylsulfanylacetamide

C20H14BrClN2O2S — CID 4991746

IUPACN-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2-pyridin-2-ylsulfanylacetamide
SMILESO=C(CSc1ccccn1)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C20H14BrClN2O2S/c21-13-8-9-17(24-18(25)12-27-19-7-3-4-10-23-19)15(11-13)20(26)14-5-1-2-6-16(14)22/h1-11H,12H2,(H,24,25)
InChIKeyCLFIYZGTMAIKBM-UHFFFAOYSA-N
MW461.77 g/mol
LogP5.46
Rot. Bonds6

About N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2-pyridin-2-ylsulfanylacetamide

N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2-pyridin-2-ylsulfanylacetamide (PubChem CID 4991746) has the molecular formula C20H14BrClN2O2S and a molecular weight of 461.77 g/mol. Its IUPAC name is N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2-pyridin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2-pyridin-2-ylsulfanylacetamide
PubChem CID4991746
Molecular FormulaC20H14BrClN2O2S
Molecular Weight461.77 g/mol
Exact Mass459.96
IUPAC NameN-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2-pyridin-2-ylsulfanylacetamide
SMILESO=C(CSc1ccccn1)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C20H14BrClN2O2S/c21-13-8-9-17(24-18(25)12-27-19-7-3-4-10-23-19)15(11-13)20(26)14-5-1-2-6-16(14)22/h1-11H,12H2,(H,24,25)
InChIKeyCLFIYZGTMAIKBM-UHFFFAOYSA-N
XLogP5.46
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.77
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2-pyridin-2-ylsulfanylacetamide?
The IUPAC name of N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2-pyridin-2-ylsulfanylacetamide (CID 4991746) is N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2-pyridin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2-pyridin-2-ylsulfanylacetamide?
The canonical SMILES for N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2-pyridin-2-ylsulfanylacetamide is O=C(CSc1ccccn1)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl.
What is the InChIKey of N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2-pyridin-2-ylsulfanylacetamide?
The InChIKey is CLFIYZGTMAIKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClN2O2S/c21-13-8-9-17(24-18(25)12-27-19-7-3-4-10-23-19)15(11-13)20(26)14-5-1-2-6-16(14)22/h1-11H,12H2,(H,24,25).
What are the key properties of N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2-pyridin-2-ylsulfanylacetamide?
N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2-pyridin-2-ylsulfanylacetamide has a molecular weight of 461.77 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2-pyridin-2-ylsulfanylacetamide is sourced from PubChem (CID 4991746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).