4-(4-aminobenzenesulfonamido)-N-(5-methyl-1,2-oxazol-3-yl)(2H4)benzene-1-sulfonamide

• ChemBase ID: 159809
• Molecular Formular: C16H16N4O5S2
• Molecular Mass: 408.45204
• Monoisotopic Mass: 408.05621163
• SMILES: n1oc(cc1NS(=O)(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)N)C
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C
• InChI: InChI=1S/C16H16N4O5S2/c1-11-10-16(18-25-11)20-27(23,24)15-8-4-13(5-9-15)19-26(21,22)14-6-2-12(17)3-7-14/h2-10,19H,17H2,1H3,(H,18,20)
• InChIKey: ULRBBWWPWOJYFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminobenzenesulfonamido)-N-(5-methyl-1,2-oxazol-3-yl)(^2H₄)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(4-aminobenzenesulfonamido)-N-(5-methyl-1,2-oxazol-3-yl)(^2H₄)benzenesulfonamide
• Synonyms: 4-Amino-N-[4-[[(5-methyl-3-isoxazolyl)amino]sulfonyl](phenyl-d4)]benzenesulfonamide; N-(4-Aminobenzenesulfonyl) Sulfamethoxazole-d4

Database IDs

• PubChem SID: 162253944
• PubChem CID: 71313145

CALCULATED PROPERTIES

• Acid pKa: 6.0196238
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.1778914
• LogD (pH = 7.4): 0.40274394
• Log P: 1.2782147
• Molar Refractivity: 101.328 cm^3
• Polarizability: 39.086647 Å^3
• Polar Surface Area: 144.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A591482

A labelled novel antibacterial analog of the antibacterial drug Sulfamethoxazole (S699086).