2-bromo-4,6-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C12H12BrF2N3O2S — CID 17404758

IUPAC2-bromo-4,6-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C12H12BrF2N3O2S/c1-6-11(7(2)18(3)16-6)17-21(19,20)12-9(13)4-8(14)5-10(12)15/h4-5,17H,1-3H3
InChIKeyVZLHNUYWZREXHI-UHFFFAOYSA-N
MW380.21 g/mol
LogP2.88
Rot. Bonds3

About 2-bromo-4,6-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

2-bromo-4,6-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 17404758) has the molecular formula C12H12BrF2N3O2S and a molecular weight of 380.21 g/mol. Its IUPAC name is 2-bromo-4,6-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4,6-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID17404758
Molecular FormulaC12H12BrF2N3O2S
Molecular Weight380.21 g/mol
Exact Mass378.98
IUPAC Name2-bromo-4,6-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C12H12BrF2N3O2S/c1-6-11(7(2)18(3)16-6)17-21(19,20)12-9(13)4-8(14)5-10(12)15/h4-5,17H,1-3H3
InChIKeyVZLHNUYWZREXHI-UHFFFAOYSA-N
XLogP2.88
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-4,6-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 17404758) is 2-bromo-4,6-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4,6-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4,6-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1c(F)cc(F)cc1Br.
What is the InChIKey of 2-bromo-4,6-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is VZLHNUYWZREXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N3O2S/c1-6-11(7(2)18(3)16-6)17-21(19,20)12-9(13)4-8(14)5-10(12)15/h4-5,17H,1-3H3.
What are the key properties of 2-bromo-4,6-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
2-bromo-4,6-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 380.21 g/mol, XLogP of 2.88, 3 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-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 17404758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).