4-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]benzene-1-sulfonamide

• ChemBase ID: 237907
• Molecular Formular: C14H15ClN2O3S
• Molecular Mass: 326.7985
• Monoisotopic Mass: 326.04919103
• SMILES: c1(c(n(c(c1)C)c1ccc(S(=O)(=O)N)cc1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C14H15ClN2O3S/c1-9-7-13(14(18)8-15)10(2)17(9)11-3-5-12(6-4-11)21(16,19)20/h3-7H,8H2,1-2H3,(H2,16,19,20)
• InChIKey: PUOAXAVWAHEOMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
• Synonyms: 4-[3-(chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]benzenesulfonamide

Database IDs

• MDL Number: MFCD06350999
• PubChem SID: 164293817
• PubChem CID: 2094173

CALCULATED PROPERTIES

• Acid pKa: 10.826876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1235981
• LogD (pH = 7.4): 1.1234492
• Log P: 1.1236
• Molar Refractivity: 93.4237 cm^3
• Polarizability: 32.705032 Å^3
• Polar Surface Area: 82.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): 2.233

Product Information

• Purity: 95%