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

• ChemBase ID: 157704
• Molecular Formular: C9H10N4O2S2
• Molecular Mass: 276.28722903
• Monoisotopic Mass: 276.04464661
• SMILES: Cc1nnc(s1)NS(=O)(=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)N
• Canonical SMILES: N[13c]1[13cH][13cH][13c]([13cH][13cH]1)S(=O)(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)/i2+1,3+1,4+1,5+1,7+1,8+1
• InChIKey: VACCAVUAMIDAGB-CLQMYPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20264914
• PubChem SID: 162251841
• PubChem CID: 71312599

CALCULATED PROPERTIES

• Acid pKa: 6.707642
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.19116575
• LogD (pH = 7.4): -0.364739
• Log P: 0.21434596
• Molar Refractivity: 66.8358 cm^3
• Polarizability: 25.134037 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13C6C3H10N4O2S2

DETAILS

Sigma Aldrich - 35384

Legal Information
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