2-bromo-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide

C12H13BrFN3O2S — CID 62903778

IUPAC2-bromo-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide
SMILESCC(C)n1cc(NS(=O)(=O)c2ccc(F)cc2Br)cn1
InChIInChI=1S/C12H13BrFN3O2S/c1-8(2)17-7-10(6-15-17)16-20(18,19)12-4-3-9(14)5-11(12)13/h3-8,16H,1-2H3
InChIKeyHOPACPQXCUBZPL-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.17
Rot. Bonds4

About 2-bromo-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide

2-bromo-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide (PubChem CID 62903778) has the molecular formula C12H13BrFN3O2S and a molecular weight of 362.22 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide
PubChem CID62903778
Molecular FormulaC12H13BrFN3O2S
Molecular Weight362.22 g/mol
Exact Mass360.99
IUPAC Name2-bromo-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide
SMILESCC(C)n1cc(NS(=O)(=O)c2ccc(F)cc2Br)cn1
InChIInChI=1S/C12H13BrFN3O2S/c1-8(2)17-7-10(6-15-17)16-20(18,19)12-4-3-9(14)5-11(12)13/h3-8,16H,1-2H3
InChIKeyHOPACPQXCUBZPL-UHFFFAOYSA-N
XLogP3.17
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide (CID 62903778) is 2-bromo-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide is CC(C)n1cc(NS(=O)(=O)c2ccc(F)cc2Br)cn1.
What is the InChIKey of 2-bromo-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is HOPACPQXCUBZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O2S/c1-8(2)17-7-10(6-15-17)16-20(18,19)12-4-3-9(14)5-11(12)13/h3-8,16H,1-2H3.
What are the key properties of 2-bromo-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide?
2-bromo-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 362.22 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 62903778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).