5-carbamoyl-1-methyl-1H-pyrrole-3-sulfonyl chloride

• ChemBase ID: 254910
• Molecular Formular: C6H7ClN2O3S
• Molecular Mass: 222.64938
• Monoisotopic Mass: 221.98659077
• SMILES: c1(S(=O)(=O)Cl)cc(n(c1)C)C(=O)N
• Canonical SMILES: NC(=O)c1cc(cn1C)S(=O)(=O)Cl
• InChI: InChI=1S/C6H7ClN2O3S/c1-9-3-4(13(7,11)12)2-5(9)6(8)10/h2-3H,1H3,(H2,8,10)
• InChIKey: AXBOCAUMNPHCFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamoyl-1-methyl-1H-pyrrole-3-sulfonyl chloride
• IUPAC Traditional name: 5-carbamoyl-1-methylpyrrole-3-sulfonyl chloride
• Synonyms: 5-(aminocarbonyl)-1-methyl-1H-pyrrole-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD09863422
• PubChem SID: 164310820
• PubChem CID: 42948514

CALCULATED PROPERTIES

• Acid pKa: 14.248204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.006249583
• LogD (pH = 7.4): -0.0062495046
• Log P: -0.006249559
• Molar Refractivity: 48.8636 cm^3
• Polarizability: 18.906752 Å^3
• Polar Surface Area: 82.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): -1.661

Product Information

• Purity: 95%