2-bromo-4,6-difluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide

C12H12BrF2N3O2S — CID 62903607

IUPAC2-bromo-4,6-difluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide
SMILESCC(C)n1cc(NS(=O)(=O)c2c(F)cc(F)cc2Br)cn1
InChIInChI=1S/C12H12BrF2N3O2S/c1-7(2)18-6-9(5-16-18)17-21(19,20)12-10(13)3-8(14)4-11(12)15/h3-7,17H,1-2H3
InChIKeyCMJZTVKPNOQKMD-UHFFFAOYSA-N
MW380.21 g/mol
LogP3.31
Rot. Bonds4

About 2-bromo-4,6-difluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide

2-bromo-4,6-difluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide (PubChem CID 62903607) has the molecular formula C12H12BrF2N3O2S and a molecular weight of 380.21 g/mol. Its IUPAC name is 2-bromo-4,6-difluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4,6-difluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide
PubChem CID62903607
Molecular FormulaC12H12BrF2N3O2S
Molecular Weight380.21 g/mol
Exact Mass378.98
IUPAC Name2-bromo-4,6-difluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide
SMILESCC(C)n1cc(NS(=O)(=O)c2c(F)cc(F)cc2Br)cn1
InChIInChI=1S/C12H12BrF2N3O2S/c1-7(2)18-6-9(5-16-18)17-21(19,20)12-10(13)3-8(14)4-11(12)15/h3-7,17H,1-2H3
InChIKeyCMJZTVKPNOQKMD-UHFFFAOYSA-N
XLogP3.31
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 71810288
2-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 71912807
4-bromo-N-(1,5-dimethyl-1H-pyrazol-4-yl)benzenesulfonamide
CID 17376813
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
N-(1-tert-butylpyrazol-4-yl)-2,4,5-trifluorobenzenesulfonamide
CID 53602876
N-(4-bromo-2-fluorophenyl)-1,3-dimethylpyrazole-4-sulfonamide
CID 1509134
N-(4-bromo-2-fluorophenyl)-1-ethylpyrazole-4-sulfonamide
CID 6469729
N-(1,3-dimethylpyrazol-4-yl)-2,5-difluorobenzenesulfonamide
CID 17283239
2-bromo-4,6-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 17404758
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,4-difluorobenzenesulfonamide
CID 22205311
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,5-difluorobenzenesulfonamide
CID 22205313

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-difluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-4,6-difluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide (CID 62903607) is 2-bromo-4,6-difluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4,6-difluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4,6-difluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide is CC(C)n1cc(NS(=O)(=O)c2c(F)cc(F)cc2Br)cn1.
What is the InChIKey of 2-bromo-4,6-difluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is CMJZTVKPNOQKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N3O2S/c1-7(2)18-6-9(5-16-18)17-21(19,20)12-10(13)3-8(14)4-11(12)15/h3-7,17H,1-2H3.
What are the key properties of 2-bromo-4,6-difluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide?
2-bromo-4,6-difluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 380.21 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-difluoro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 62903607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).