3-bromo-4-fluoro-N-(1H-pyrazol-4-yl)benzenesulfonamide

C9H7BrFN3O2S — CID 75393076

IUPAC3-bromo-4-fluoro-N-(1H-pyrazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cn[nH]c1)c1ccc(F)c(Br)c1
InChIInChI=1S/C9H7BrFN3O2S/c10-8-3-7(1-2-9(8)11)17(15,16)14-6-4-12-13-5-6/h1-5,14H,(H,12,13)
InChIKeyITKYCBNVFMSFBS-UHFFFAOYSA-N
MW320.14 g/mol
LogP2.11
Rot. Bonds3

About 3-bromo-4-fluoro-N-(1H-pyrazol-4-yl)benzenesulfonamide

3-bromo-4-fluoro-N-(1H-pyrazol-4-yl)benzenesulfonamide (PubChem CID 75393076) has the molecular formula C9H7BrFN3O2S and a molecular weight of 320.14 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-(1H-pyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-(1H-pyrazol-4-yl)benzenesulfonamide
PubChem CID75393076
Molecular FormulaC9H7BrFN3O2S
Molecular Weight320.14 g/mol
Exact Mass318.94
IUPAC Name3-bromo-4-fluoro-N-(1H-pyrazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cn[nH]c1)c1ccc(F)c(Br)c1
InChIInChI=1S/C9H7BrFN3O2S/c10-8-3-7(1-2-9(8)11)17(15,16)14-6-4-12-13-5-6/h1-5,14H,(H,12,13)
InChIKeyITKYCBNVFMSFBS-UHFFFAOYSA-N
XLogP2.11
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-(1H-pyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-fluoro-N-(1H-pyrazol-4-yl)benzenesulfonamide (CID 75393076) is 3-bromo-4-fluoro-N-(1H-pyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-fluoro-N-(1H-pyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-fluoro-N-(1H-pyrazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cn[nH]c1)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-(1H-pyrazol-4-yl)benzenesulfonamide?
The InChIKey is ITKYCBNVFMSFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFN3O2S/c10-8-3-7(1-2-9(8)11)17(15,16)14-6-4-12-13-5-6/h1-5,14H,(H,12,13).
What are the key properties of 3-bromo-4-fluoro-N-(1H-pyrazol-4-yl)benzenesulfonamide?
3-bromo-4-fluoro-N-(1H-pyrazol-4-yl)benzenesulfonamide has a molecular weight of 320.14 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-(1H-pyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 75393076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).