4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 245467
• Molecular Formular: C20H27N3O5S
• Molecular Mass: 421.51048
• Monoisotopic Mass: 421.16714198
• SMILES: S(=O)(=O)(c1cc(NC(=O)c2c(c(c([nH]2)C)C(=O)C)CC)c(cc1)O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)NC(=O)c1[nH]c(c(c1CC)C(=O)C)C)O)CC
• InChI: InChI=1S/C20H27N3O5S/c1-6-15-18(13(5)24)12(4)21-19(15)20(26)22-16-11-14(9-10-17(16)25)29(27,28)23(7-2)8-3/h9-11,21,25H,6-8H2,1-5H3,(H,22,26)
• InChIKey: DPBKLIVPNYGQQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
• Synonyms: 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD23144071
• PubChem SID: 164301377
• PubChem CID: 52670832

CALCULATED PROPERTIES

• Acid pKa: 7.5707793
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2400043
• LogD (pH = 7.4): 2.02204
• Log P: 2.2436483
• Molar Refractivity: 114.8519 cm^3
• Polarizability: 43.057186 Å^3
• Polar Surface Area: 119.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 3.268

Product Information

• Purity: 95%