4-chloro-N-[4-(tribromo-1H-pyrazol-1-yl)phenyl]benzene-1-sulfonamide

• ChemBase ID: 79038
• Molecular Formular: C15H9Br3ClN3O2S
• Molecular Mass: 570.48086
• Monoisotopic Mass: 566.76541122
• SMILES: n1(c2ccc(cc2)NS(=O)(=O)c2ccc(cc2)Cl)c(c(c(n1)Br)Br)Br
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)n1nc(c(c1Br)Br)Br
• InChI: InChI=1S/C15H9Br3ClN3O2S/c16-13-14(17)20-22(15(13)18)11-5-3-10(4-6-11)21-25(23,24)12-7-1-9(19)2-8-12/h1-8,21H
• InChIKey: HYJNDVLGDRNOPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[4-(tribromo-1H-pyrazol-1-yl)phenyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-[4-(tribromopyrazol-1-yl)phenyl]benzenesulfonamide
• Synonyms: N1-[4-(3,4,5-tribromo-1H-pyrazol-1-yl)phenyl]-4-chlorobenzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00105710
• PubChem SID: 162043801
• PubChem CID: 2774612

CALCULATED PROPERTIES

• Acid pKa: 8.217204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.3621726
• LogD (pH = 7.4): 5.308811
• Log P: 5.36291
• Molar Refractivity: 109.5493 cm^3
• Polarizability: 43.12122 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false