4-chloro-N-[2-(tribromo-1H-pyrazol-1-yl)ethyl]benzene-1-sulfonamide

• ChemBase ID: 79011
• Molecular Formular: C11H9Br3ClN3O2S
• Molecular Mass: 522.43806
• Monoisotopic Mass: 518.76541122
• SMILES: n1(c(c(c(n1)Br)Br)Br)CCNS(=O)(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NCCn1nc(c(c1Br)Br)Br
• InChI: InChI=1S/C11H9Br3ClN3O2S/c12-9-10(13)17-18(11(9)14)6-5-16-21(19,20)8-3-1-7(15)2-4-8/h1-4,16H,5-6H2
• InChIKey: KQDDSWMURHPBIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[2-(tribromo-1H-pyrazol-1-yl)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-[2-(tribromopyrazol-1-yl)ethyl]benzenesulfonamide
• Synonyms: N1-[2-(3,4,5-tribromo-1H-pyrazol-1-yl)ethyl]-4-chlorobenzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00106036
• PubChem SID: 162043774
• PubChem CID: 2774572

CALCULATED PROPERTIES

• Acid pKa: 9.627104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8486848
• LogD (pH = 7.4): 3.8464403
• Log P: 3.8487136
• Molar Refractivity: 104.4024 cm^3
• Polarizability: 36.8721 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false