2-chloropyrimidine-5-sulfonamide

• ChemBase ID: 799795
• Molecular Formular: C4H4ClN3O2S
• Molecular Mass: 193.61146
• Monoisotopic Mass: 192.97127506
• SMILES: c1(cnc(nc1)Cl)S(=O)(=O)N
• Canonical SMILES: Clc1ncc(cn1)S(=O)(=O)N
• InChI: InChI=1S/C4H4ClN3O2S/c5-4-7-1-3(2-8-4)11(6,9)10/h1-2H,(H2,6,9,10)
• InChIKey: GWBIDJWAGDFKQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyrimidine-5-sulfonamide
• IUPAC Traditional name: 2-chloropyrimidine-5-sulfonamide
• Synonyms: 2-chloropyrimidine-5-sulfonamide

Database IDs

• CAS Number: 1155080-09-3

CALCULATED PROPERTIES

• Acid pKa: 8.479892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4360862
• LogD (pH = 7.4): -0.46628988
• Log P: -0.43568343
• Molar Refractivity: 40.3788 cm^3
• Polarizability: 16.058495 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%