4-(4-bromo-1H-pyrazol-1-yl)-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 290974
• Molecular Formular: C11H12BrN3O2S
• Molecular Mass: 330.20088
• Monoisotopic Mass: 328.98335964
• SMILES: O=S(=O)(c1ccc(n2ncc(Br)c2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)n1ncc(c1)Br)C
• InChI: InChI=1S/C11H12BrN3O2S/c1-14(2)18(16,17)11-5-3-10(4-6-11)15-8-9(12)7-13-15/h3-8H,1-2H3
• InChIKey: VUMXAXLUEPRPNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-1H-pyrazol-1-yl)-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-(4-bromopyrazol-1-yl)-N,N-dimethylbenzenesulfonamide
• Synonyms: 4-(4-Bromo-1H-pyrazol-1-yl)-N,N-dimethylbenzenesulfonamide

Database IDs

• CAS Number: 1199773-26-6
• PubChem SID: 180676505
• PubChem CID: 53216994

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8811901
• LogD (pH = 7.4): 1.8811997
• Log P: 1.8811998
• Molar Refractivity: 73.9938 cm^3
• Polarizability: 29.217396 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%