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

• ChemBase ID: 247025
• Molecular Formular: C8H11ClN2O3S
• Molecular Mass: 250.70254
• Monoisotopic Mass: 250.0178909
• SMILES: c1(S(=O)(=O)Cl)cc(n(c1)C)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cc(cn1C)S(=O)(=O)Cl)C
• InChI: InChI=1S/C8H11ClN2O3S/c1-10(2)8(12)7-4-6(5-11(7)3)15(9,13)14/h4-5H,1-3H3
• InChIKey: GCEDMSUULBOKKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21223823
• PubChem SID: 164302935
• PubChem CID: 65367369

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4411025
• LogD (pH = 7.4): 0.44110256
• Log P: 0.44110256
• Molar Refractivity: 58.657 cm^3
• Polarizability: 22.5253 Å^3
• Polar Surface Area: 59.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): -2.11

Product Information

• Purity: 95%