4-amino-N-(6-chloropyridazin-3-yl)-2-(dodeca-1,3,5,7,9,11-hexayn-1-yl)(3,4,5,6-13C4)benzene-1-sulfonamide; dodeca-2,4,6,8,10-pentayne

• ChemBase ID: 157413
• Molecular Formular: C34H15ClN4O2S
• Molecular Mass: 582.99711935
• Monoisotopic Mass: 582.07384377
• SMILES: CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#Cc1[13cH][13c]([13cH][13cH]c1S(=O)(=O)Nc1ccc(nn1)Cl)N
• Canonical SMILES: CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#Cc1[13cH][13c](N)[13cH][13cH]c1S(=O)(=O)Nc1ccc(nn1)Cl
• InChI: InChI=1S/C22H9ClN4O2S.C12H6/c1-2-3-4-5-6-7-8-9-10-11-12-18-17-19(24)13-14-20(18)30(28,29)27-22-16-15-21(23)25-26-22;1-3-5-7-9-11-12-10-8-6-4-2/h1,13-17H,24H2,(H,26,27);1-2H3/i13+1,14+1,17+1,19+1
• InChIKey: CGVZHDNAZJXVFG-CFYKPBTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(6-chloropyridazin-3-yl)-2-(dodeca-1,3,5,7,9,11-hexayn-1-yl)(3,4,5,6-^1^3C₄)benzene-1-sulfonamide; dodeca-2,4,6,8,10-pentayne
• IUPAC Traditional name: 4-amino-N-(6-chloropyridazin-3-yl)-2-(dodeca-1,3,5,7,9,11-hexayn-1-yl)(3,4,5,6-^1^3C₄)benzenesulfonamide; dodeca-2,4,6,8,10-pentayne
• Synonyms: 4-Amino-N-(6-chloro-3-pyridazinyl)benzene-13C6-sulfonamide; Sulfachloropyridazine-(phenyl-13C6); 4-氨基-N-(6-氯-3-哒嗪基)苯-13C6-磺酰胺; 磺胺氯哒嗪-苯基-13C6

Database IDs

• PubChem SID: 162251550
• PubChem CID: 71312474

CALCULATED PROPERTIES

• Rotatable Bonds: 11
• Lipinski's Rule of Five: false
• Acid pKa: 6.1355944
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.294124
• LogD (pH = 7.4): 2.5767128
• Log P: 3.3732774
• Molar Refractivity: 119.4659 cm^3
• Polarizability: 42.04108 Å^3
• Polar Surface Area: 97.97 Å^2

PROPERTIES

Physical Property

• Mass Shift: M+4

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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C413C6H9ClN4O2S

DETAILS

Sigma Aldrich - 32548

Legal Information
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