4-bromo-3-fluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide

C12H13BrFN3O2S — CID 103761318

IUPAC4-bromo-3-fluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide
SMILESCC(C)c1cc(NS(=O)(=O)c2ccc(Br)c(F)c2)n[nH]1
InChIInChI=1S/C12H13BrFN3O2S/c1-7(2)11-6-12(16-15-11)17-20(18,19)8-3-4-9(13)10(14)5-8/h3-7H,1-2H3,(H2,15,16,17)
InChIKeyVOALJMIUXHPWON-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.24
Rot. Bonds4

About 4-bromo-3-fluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide

4-bromo-3-fluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide (PubChem CID 103761318) has the molecular formula C12H13BrFN3O2S and a molecular weight of 362.22 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide
PubChem CID103761318
Molecular FormulaC12H13BrFN3O2S
Molecular Weight362.22 g/mol
Exact Mass360.99
IUPAC Name4-bromo-3-fluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide
SMILESCC(C)c1cc(NS(=O)(=O)c2ccc(Br)c(F)c2)n[nH]1
InChIInChI=1S/C12H13BrFN3O2S/c1-7(2)11-6-12(16-15-11)17-20(18,19)8-3-4-9(13)10(14)5-8/h3-7H,1-2H3,(H2,15,16,17)
InChIKeyVOALJMIUXHPWON-UHFFFAOYSA-N
XLogP3.24
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide
CID 112697809
3-fluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide
CID 115686443
2,6-difluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide
CID 115686449
5-amino-2,4-difluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide
CID 104616943
3,4-difluoro-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 55260020
4-bromo-N-(1-cyclopentylethyl)-3-fluorobenzenesulfonamide
CID 103697627
4-bromo-N-(5-bromo-6-chloro-3-pyridinyl)-3-fluorobenzenesulfonamide
CID 105055682
3-amino-5-chloro-4-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide
CID 104616959
4-bromo-N-(2-bromo-6-fluorophenyl)-3-fluorobenzenesulfonamide
CID 103822956
1-phenyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrazole-4-sulfonamide
CID 75426525
4-bromo-3-fluoro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 107650040
4-bromo-N-cyclooctyl-3-fluorobenzenesulfonamide
CID 107649910

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-3-fluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide (CID 103761318) is 4-bromo-3-fluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-fluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-3-fluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide is CC(C)c1cc(NS(=O)(=O)c2ccc(Br)c(F)c2)n[nH]1.
What is the InChIKey of 4-bromo-3-fluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide?
The InChIKey is VOALJMIUXHPWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O2S/c1-7(2)11-6-12(16-15-11)17-20(18,19)8-3-4-9(13)10(14)5-8/h3-7H,1-2H3,(H2,15,16,17).
What are the key properties of 4-bromo-3-fluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide?
4-bromo-3-fluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide has a molecular weight of 362.22 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 103761318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).