4-bromo-N-[4,5-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide

C18H11BrF2N2O3S — CID 59788782

IUPAC4-bromo-N-[4,5-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide
SMILESO=C(c1cccnc1)c1cc(F)c(F)cc1NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H11BrF2N2O3S/c19-12-3-5-13(6-4-12)27(25,26)23-17-9-16(21)15(20)8-14(17)18(24)11-2-1-7-22-10-11/h1-10,23H
InChIKeyLMYFDMGBJNXAAJ-UHFFFAOYSA-N
MW453.26 g/mol
LogP4.15
Rot. Bonds5

About 4-bromo-N-[4,5-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide

4-bromo-N-[4,5-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide (PubChem CID 59788782) has the molecular formula C18H11BrF2N2O3S and a molecular weight of 453.26 g/mol. Its IUPAC name is 4-bromo-N-[4,5-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4,5-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide
PubChem CID59788782
Molecular FormulaC18H11BrF2N2O3S
Molecular Weight453.26 g/mol
Exact Mass451.96
IUPAC Name4-bromo-N-[4,5-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide
SMILESO=C(c1cccnc1)c1cc(F)c(F)cc1NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H11BrF2N2O3S/c19-12-3-5-13(6-4-12)27(25,26)23-17-9-16(21)15(20)8-14(17)18(24)11-2-1-7-22-10-11/h1-10,23H
InChIKeyLMYFDMGBJNXAAJ-UHFFFAOYSA-N
XLogP4.15
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.26
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4,5-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[4,5-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide (CID 59788782) is 4-bromo-N-[4,5-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4,5-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[4,5-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide is O=C(c1cccnc1)c1cc(F)c(F)cc1NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[4,5-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is LMYFDMGBJNXAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrF2N2O3S/c19-12-3-5-13(6-4-12)27(25,26)23-17-9-16(21)15(20)8-14(17)18(24)11-2-1-7-22-10-11/h1-10,23H.
What are the key properties of 4-bromo-N-[4,5-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide?
4-bromo-N-[4,5-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 453.26 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4,5-difluoro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 59788782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).