1-methyl-5-(methylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride

• ChemBase ID: 256005
• Molecular Formular: C7H9ClN2O3S
• Molecular Mass: 236.67596
• Monoisotopic Mass: 236.00224084
• SMILES: c1(S(=O)(=O)Cl)cc(n(c1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc(cn1C)S(=O)(=O)Cl
• InChI: InChI=1S/C7H9ClN2O3S/c1-9-7(11)6-3-5(4-10(6)2)14(8,12)13/h3-4H,1-2H3,(H,9,11)
• InChIKey: AUZVCWXHUZTUTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(methylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride
• IUPAC Traditional name: 1-methyl-5-(methylcarbamoyl)pyrrole-3-sulfonyl chloride
• Synonyms: 1-methyl-5-[(methylamino)carbonyl]-1H-pyrrole-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD10686711
• PubChem SID: 164311915
• PubChem CID: 42956149

CALCULATED PROPERTIES

• Acid pKa: 14.611588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21742646
• LogD (pH = 7.4): 0.21742648
• Log P: 0.21742651
• Molar Refractivity: 53.7603 cm^3
• Polarizability: 20.713558 Å^3
• Polar Surface Area: 68.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -1.419

Product Information

• Purity: 95%