4-bromo-N-[4-(hydrazinecarbonyl)phenyl]benzene-1-sulfonamide

• ChemBase ID: 230490
• Molecular Formular: C13H12BrN3O3S
• Molecular Mass: 370.22168
• Monoisotopic Mass: 368.97827426
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)NN)cc1)c1ccc(cc1)Br
• Canonical SMILES: NNC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C13H12BrN3O3S/c14-10-3-7-12(8-4-10)21(19,20)17-11-5-1-9(2-6-11)13(18)16-15/h1-8,17H,15H2,(H,16,18)
• InChIKey: BKMWNNPETITMMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-[4-(hydrazinecarbonyl)phenyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-[4-(hydrazinecarbonyl)phenyl]benzenesulfonamide
• Synonyms: 4-Bromo-N-(4-hydrazinocarbonyl-phenyl)-benzenesulfonamide

Database IDs

• CAS Number: 59256-25-6
• MDL Number: MFCD00591281
• PubChem SID: 164286400
• PubChem CID: 2323010

CALCULATED PROPERTIES

• Acid pKa: 7.595875
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7797984
• LogD (pH = 7.4): 1.6002251
• Log P: 1.7838284
• Molar Refractivity: 84.0755 cm^3
• Polarizability: 32.347923 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.947

Product Information

• Purity: 95%