2-bromo-N-[3-(butanoylamino)phenyl]-5-chlorobenzamide

C17H16BrClN2O2 — CID 53245451

IUPAC2-bromo-N-[3-(butanoylamino)phenyl]-5-chlorobenzamide
SMILESCCCC(=O)Nc1cccc(NC(=O)c2cc(Cl)ccc2Br)c1
InChIInChI=1S/C17H16BrClN2O2/c1-2-4-16(22)20-12-5-3-6-13(10-12)21-17(23)14-9-11(19)7-8-15(14)18/h3,5-10H,2,4H2,1H3,(H,20,22)(H,21,23)
InChIKeyWHLLUZPQLKUHKL-UHFFFAOYSA-N
MW395.68 g/mol
LogP5.09
Rot. Bonds5

About 2-bromo-N-[3-(butanoylamino)phenyl]-5-chlorobenzamide

2-bromo-N-[3-(butanoylamino)phenyl]-5-chlorobenzamide (PubChem CID 53245451) has the molecular formula C17H16BrClN2O2 and a molecular weight of 395.68 g/mol. Its IUPAC name is 2-bromo-N-[3-(butanoylamino)phenyl]-5-chlorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[3-(butanoylamino)phenyl]-5-chlorobenzamide
PubChem CID53245451
Molecular FormulaC17H16BrClN2O2
Molecular Weight395.68 g/mol
Exact Mass394.01
IUPAC Name2-bromo-N-[3-(butanoylamino)phenyl]-5-chlorobenzamide
SMILESCCCC(=O)Nc1cccc(NC(=O)c2cc(Cl)ccc2Br)c1
InChIInChI=1S/C17H16BrClN2O2/c1-2-4-16(22)20-12-5-3-6-13(10-12)21-17(23)14-9-11(19)7-8-15(14)18/h3,5-10H,2,4H2,1H3,(H,20,22)(H,21,23)
InChIKeyWHLLUZPQLKUHKL-UHFFFAOYSA-N
XLogP5.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.68
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(butanoylamino)phenyl]-5-chlorobenzamide?
The IUPAC name of 2-bromo-N-[3-(butanoylamino)phenyl]-5-chlorobenzamide (CID 53245451) is 2-bromo-N-[3-(butanoylamino)phenyl]-5-chlorobenzamide.
What is the SMILES notation for 2-bromo-N-[3-(butanoylamino)phenyl]-5-chlorobenzamide?
The canonical SMILES for 2-bromo-N-[3-(butanoylamino)phenyl]-5-chlorobenzamide is CCCC(=O)Nc1cccc(NC(=O)c2cc(Cl)ccc2Br)c1.
What is the InChIKey of 2-bromo-N-[3-(butanoylamino)phenyl]-5-chlorobenzamide?
The InChIKey is WHLLUZPQLKUHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2O2/c1-2-4-16(22)20-12-5-3-6-13(10-12)21-17(23)14-9-11(19)7-8-15(14)18/h3,5-10H,2,4H2,1H3,(H,20,22)(H,21,23).
What are the key properties of 2-bromo-N-[3-(butanoylamino)phenyl]-5-chlorobenzamide?
2-bromo-N-[3-(butanoylamino)phenyl]-5-chlorobenzamide has a molecular weight of 395.68 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(butanoylamino)phenyl]-5-chlorobenzamide is sourced from PubChem (CID 53245451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).