4-bromo-N-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-2-fluorobenzamide

C12H6Br2ClFN2O3S — CID 25000361

IUPAC4-bromo-N-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)c1cnc(Cl)c(Br)c1)c1ccc(Br)cc1F
InChIInChI=1S/C12H6Br2ClFN2O3S/c13-6-1-2-8(10(16)3-6)12(19)18-22(20,21)7-4-9(14)11(15)17-5-7/h1-5H,(H,18,19)
InChIKeyDRGGXUYLTXYELJ-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.52
Rot. Bonds3

About 4-bromo-N-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-2-fluorobenzamide

4-bromo-N-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-2-fluorobenzamide (PubChem CID 25000361) has the molecular formula C12H6Br2ClFN2O3S and a molecular weight of 472.52 g/mol. Its IUPAC name is 4-bromo-N-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-bromo-N-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-2-fluorobenzamide
PubChem CID25000361
Molecular FormulaC12H6Br2ClFN2O3S
Molecular Weight472.52 g/mol
Exact Mass469.81
IUPAC Name4-bromo-N-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)c1cnc(Cl)c(Br)c1)c1ccc(Br)cc1F
InChIInChI=1S/C12H6Br2ClFN2O3S/c13-6-1-2-8(10(16)3-6)12(19)18-22(20,21)7-4-9(14)11(15)17-5-7/h1-5H,(H,18,19)
InChIKeyDRGGXUYLTXYELJ-UHFFFAOYSA-N
XLogP3.52
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-2-fluorobenzamide?
The IUPAC name of 4-bromo-N-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-2-fluorobenzamide (CID 25000361) is 4-bromo-N-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-2-fluorobenzamide.
What is the SMILES notation for 4-bromo-N-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-2-fluorobenzamide?
The canonical SMILES for 4-bromo-N-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-2-fluorobenzamide is O=C(NS(=O)(=O)c1cnc(Cl)c(Br)c1)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-2-fluorobenzamide?
The InChIKey is DRGGXUYLTXYELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2ClFN2O3S/c13-6-1-2-8(10(16)3-6)12(19)18-22(20,21)7-4-9(14)11(15)17-5-7/h1-5H,(H,18,19).
What are the key properties of 4-bromo-N-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-2-fluorobenzamide?
4-bromo-N-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-2-fluorobenzamide has a molecular weight of 472.52 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-2-fluorobenzamide is sourced from PubChem (CID 25000361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).