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

C12H12BrF2N3O2S — CID 75437126

IUPAC4-bromo-2,5-difluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide
SMILESCC(C)c1cc(NS(=O)(=O)c2cc(F)c(Br)cc2F)n[nH]1
InChIInChI=1S/C12H12BrF2N3O2S/c1-6(2)10-5-12(17-16-10)18-21(19,20)11-4-8(14)7(13)3-9(11)15/h3-6H,1-2H3,(H2,16,17,18)
InChIKeyLWQCLACQMPHAGG-UHFFFAOYSA-N
MW380.21 g/mol
LogP3.37
Rot. Bonds4

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

4-bromo-2,5-difluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide (PubChem CID 75437126) has the molecular formula C12H12BrF2N3O2S and a molecular weight of 380.21 g/mol. Its IUPAC name is 4-bromo-2,5-difluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,5-difluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide
PubChem CID75437126
Molecular FormulaC12H12BrF2N3O2S
Molecular Weight380.21 g/mol
Exact Mass378.98
IUPAC Name4-bromo-2,5-difluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide
SMILESCC(C)c1cc(NS(=O)(=O)c2cc(F)c(Br)cc2F)n[nH]1
InChIInChI=1S/C12H12BrF2N3O2S/c1-6(2)10-5-12(17-16-10)18-21(19,20)11-4-8(14)7(13)3-9(11)15/h3-6H,1-2H3,(H2,16,17,18)
InChIKeyLWQCLACQMPHAGG-UHFFFAOYSA-N
XLogP3.37
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-difluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-2,5-difluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide (CID 75437126) is 4-bromo-2,5-difluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2,5-difluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2,5-difluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide is CC(C)c1cc(NS(=O)(=O)c2cc(F)c(Br)cc2F)n[nH]1.
What is the InChIKey of 4-bromo-2,5-difluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide?
The InChIKey is LWQCLACQMPHAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N3O2S/c1-6(2)10-5-12(17-16-10)18-21(19,20)11-4-8(14)7(13)3-9(11)15/h3-6H,1-2H3,(H2,16,17,18).
What are the key properties of 4-bromo-2,5-difluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide?
4-bromo-2,5-difluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide has a molecular weight of 380.21 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-difluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 75437126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).