N-(2-bromoethyl)-1-methyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 284954
• Molecular Formular: C6H10BrN3O2S
• Molecular Mass: 268.1315
• Monoisotopic Mass: 266.96770958
• SMILES: S(=O)(=O)(c1cn(nc1)C)NCCBr
• Canonical SMILES: BrCCNS(=O)(=O)c1cnn(c1)C
• InChI: InChI=1S/C6H10BrN3O2S/c1-10-5-6(4-8-10)13(11,12)9-3-2-7/h4-5,9H,2-3H2,1H3
• InChIKey: OIIZEDOCVIDRIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromoethyl)-1-methyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: N-(2-bromoethyl)-1-methylpyrazole-4-sulfonamide
• Synonyms: N-(2-bromoethyl)-1-methyl-1H-pyrazole-4-sulfonamide

Database IDs

• MDL Number: MFCD16667912
• PubChem SID: 180670485
• PubChem CID: 56828803

CALCULATED PROPERTIES

• Acid pKa: 8.64639
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08052048
• LogD (pH = 7.4): 0.0596439
• Log P: 0.080797814
• Molar Refractivity: 64.3428 cm^3
• Polarizability: 20.885576 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.361

Product Information

• Purity: 95%