4-amino-N-[6-(2H3)methoxypyridazin-3-yl]benzene-1-sulfonamide

• ChemBase ID: 157202
• Molecular Formular: C11H12N4O3S
• Molecular Mass: 280.30298
• Monoisotopic Mass: 280.06301126
• SMILES: COc1ccc(nn1)NS(=O)(=O)c1ccc(cc1)N
• Canonical SMILES: COc1ccc(nn1)NS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)
• InChIKey: VLYWMPOKSSWJAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[6-(^2H₃)methoxypyridazin-3-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-[6-(^2H₃)methoxypyridazin-3-yl]benzenesulfonamide
• Synonyms: 4-Amino-N-(6-methoxy-d3-3-pyridazinyl)benzenesulfonamide; N1-(6-Methoxy-d3-3-pyridazinyl)sulfanilamide; Sulfamethoxypyridazine-d3; 4-氨基-N-(6-甲氧基-d3-3-哒嗪基)苯磺酰胺; N1-(6-甲氧基-d3-3-哒嗪基)磺胺; 磺胺甲氧哒嗪-d3

Database IDs

• MDL Number: MFCD11501933
• PubChem SID: 162251339
• PubChem CID: 71312424

CALCULATED PROPERTIES

• Acid pKa: 6.8447905
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4486758
• LogD (pH = 7.4): -0.047052328
• Log P: 0.46578658
• Molar Refractivity: 72.3872 cm^3
• Polarizability: 27.145956 Å^3
• Polar Surface Area: 107.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C11D3H9N4O3S