4-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)benzene-1-sulfonamide

• ChemBase ID: 250153
• Molecular Formular: C10H7Cl2N3O3S
• Molecular Mass: 320.15188
• Monoisotopic Mass: 318.95851746
• SMILES: c1(=O)c(c(cnn1c1ccc(S(=O)(=O)N)cc1)Cl)Cl
• Canonical SMILES: Clc1cnn(c(=O)c1Cl)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C10H7Cl2N3O3S/c11-8-5-14-15(10(16)9(8)12)6-1-3-7(4-2-6)19(13,17)18/h1-5H,(H2,13,17,18)
• InChIKey: BJITVBXEZBGKCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonamide
• Synonyms: 4-(4,5-dichloro-6-oxopyridazin-1(6H)-yl)benzenesulfonamide

Database IDs

• CAS Number: 33098-13-4
• MDL Number: MFCD07339524
• PubChem SID: 164306063
• PubChem CID: 7130726

CALCULATED PROPERTIES

• Acid pKa: 10.055152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2562531
• LogD (pH = 7.4): 1.2554137
• Log P: 1.2562639
• Molar Refractivity: 72.3757 cm^3
• Polarizability: 27.841166 Å^3
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300 - 305°C
• Hydrophobicity(logP): 0.391

Product Information

• Purity: 95%