4-amino-N-(dimethyl-1,2-oxazol-5-yl)(1,2,3,4,5,6-13C6)benzene-1-sulfonamide

• ChemBase ID: 157705
• Molecular Formular: C11H13N3O3S
• Molecular Mass: 273.26014903
• Monoisotopic Mass: 273.08789132
• SMILES: Cc1c(noc1NS(=O)(=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)N)C
• Canonical SMILES: N[13c]1[13cH][13cH][13c]([13cH][13cH]1)S(=O)(=O)Nc1onc(c1C)C
• InChI: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3/i3+1,4+1,5+1,6+1,9+1,10+1
• InChIKey: NHUHCSRWZMLRLA-MSQIWANRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(dimethyl-1,2-oxazol-5-yl)(1,2,3,4,5,6-^1^3C₆)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(dimethyl-1,2-oxazol-5-yl)(1,2,3,4,5,6-^1^3C₆)benzenesulfonamide
• Synonyms: 4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzene-13C6-sulfonamide; Sulfisoxazole-(phenyl-13C6)

Database IDs

• MDL Number: MFCD20264915
• PubChem SID: 162251842
• PubChem CID: 71312600

CALCULATED PROPERTIES

• Acid pKa: 5.804935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5794782
• LogD (pH = 7.4): -0.13589385
• Log P: 0.7306131
• Molar Refractivity: 67.9186 cm^3
• Polarizability: 25.915007 Å^3
• Polar Surface Area: 98.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13C6C5H13N3O3S

DETAILS

Sigma Aldrich - 35386

Legal Information
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