Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.


Organic compounds

Organoheterocyclic compounds



Calculated Property

kind Value Source
logP 4.66 ALOGPS
logS -5.2 ALOGPS
Water Solubility 2.51e-03 g/l ALOGPS
logP 4.26 ChemAxon
IUPAC Name 4-[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide ChemAxon
Traditional IUPAC Name C16H11brF3N3O2S ChemAxon
Molecular Weight 446.242 ChemAxon
Monoisotopic Weight 444.970744563 ChemAxon
SMILES NS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(Br)C=C1)C(F)(F)F ChemAxon
Molecular Formula C16H11BrF3N3O2S ChemAxon
InChI InChI=1S/C16H11BrF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25) ChemAxon
Polar Surface Area (PSA) 77.98 ChemAxon
Refractivity 94.82 ChemAxon
Polarizability 36.43 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 10.7 ChemAxon
pKa (strongest basic) -0.45 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Prostaglandin G/H synthase 2 : in Human