5-[2-azido(3,3,3-2H3)propanoyl]-2-methoxybenzene-1-sulfonamide

• ChemBase ID: 161030
• Molecular Formular: C10H12N4O4S
• Molecular Mass: 284.29168
• Monoisotopic Mass: 284.05792588
• SMILES: c1c(c(cc(c1)C(=O)C(C)N=[N+]=[N-])S(=O)(=O)N)OC
• Canonical SMILES: [N-]=[N+]=NC(C(=O)c1ccc(c(c1)S(=O)(=O)N)OC)C
• InChI: InChI=1S/C10H12N4O4S/c1-6(13-14-11)10(15)7-3-4-8(18-2)9(5-7)19(12,16)17/h3-6H,1-2H3,(H2,12,16,17)
• InChIKey: ICHKWKOXWTUWKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-azido(3,3,3-^2H₃)propanoyl]-2-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 5-[2-azido(3,3,3-^2H₃)propanoyl]-2-methoxybenzenesulfonamide
• Synonyms: 5-(2-Azido-1-oxopropyl-d3)-2-methoxybenzenesulfonamide; 2-Azido-1-(4'-methoxy-3'-sulfonamidophenyl)-1-propanone-d3

Database IDs

• PubChem SID: 162255165
• PubChem CID: 46780535

CALCULATED PROPERTIES

• Acid pKa: 9.432634
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4370229
• LogD (pH = 7.4): 0.433517
• Log P: 0.5511135
• Molar Refractivity: 67.5705 cm^3
• Polarizability: 26.123154 Å^3
• Polar Surface Area: 115.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Dioxane; Methanol
• Apperance: Tan Solid