2-bromo-4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzenesulfonamide

C12H13BrFN3O3S — CID 61062176

IUPAC2-bromo-4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzenesulfonamide
SMILESCOCCn1cc(NS(=O)(=O)c2ccc(F)cc2Br)cn1
InChIInChI=1S/C12H13BrFN3O3S/c1-20-5-4-17-8-10(7-15-17)16-21(18,19)12-3-2-9(14)6-11(12)13/h2-3,6-8,16H,4-5H2,1H3
InChIKeyVNXKEURPUKMNOQ-UHFFFAOYSA-N
MW378.22 g/mol
LogP2.23
Rot. Bonds6

About 2-bromo-4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzenesulfonamide

2-bromo-4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzenesulfonamide (PubChem CID 61062176) has the molecular formula C12H13BrFN3O3S and a molecular weight of 378.22 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzenesulfonamide
PubChem CID61062176
Molecular FormulaC12H13BrFN3O3S
Molecular Weight378.22 g/mol
Exact Mass376.98
IUPAC Name2-bromo-4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzenesulfonamide
SMILESCOCCn1cc(NS(=O)(=O)c2ccc(F)cc2Br)cn1
InChIInChI=1S/C12H13BrFN3O3S/c1-20-5-4-17-8-10(7-15-17)16-21(18,19)12-3-2-9(14)6-11(12)13/h2-3,6-8,16H,4-5H2,1H3
InChIKeyVNXKEURPUKMNOQ-UHFFFAOYSA-N
XLogP2.23
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 71810288
3,4-difluoro-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 71810311
2-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 71912807
4-Bromo-N-(1,3-dimethyl-1H-pyrazol-4-yl)-benzenesulfonamide
CID 22209076
4-Bromo-N-(1-methyl-1H-pyrazol-4-yl)-benzenesulfonamide
CID 39874242
2-fluoro-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 45905444
N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide
CID 97428220
2,5-difluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide
CID 97428252
n-(1-Ethyl-1h-pyrazol-4-yl)-2-fluorobenzenesulfonamide
CID 31912908
N-(1-ethylpyrazol-4-yl)-3,4-difluorobenzenesulfonamide
CID 31912923
N-(1-ethylpyrazol-4-yl)-3-fluorobenzenesulfonamide
CID 31912941
N-(1-ethylpyrazol-4-yl)-4-fluorobenzenesulfonamide
CID 31912944

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzenesulfonamide (CID 61062176) is 2-bromo-4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzenesulfonamide is COCCn1cc(NS(=O)(=O)c2ccc(F)cc2Br)cn1.
What is the InChIKey of 2-bromo-4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzenesulfonamide?
The InChIKey is VNXKEURPUKMNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O3S/c1-20-5-4-17-8-10(7-15-17)16-21(18,19)12-3-2-9(14)6-11(12)13/h2-3,6-8,16H,4-5H2,1H3.
What are the key properties of 2-bromo-4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzenesulfonamide?
2-bromo-4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzenesulfonamide has a molecular weight of 378.22 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 61062176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).