1-methyl-4-(phenylsulfamoyl)-1H-pyrrole-2-carboxamide

• ChemBase ID: 254908
• Molecular Formular: C12H13N3O3S
• Molecular Mass: 279.31492
• Monoisotopic Mass: 279.06776229
• SMILES: S(=O)(=O)(c1cc(n(c1)C)C(=O)N)Nc1ccccc1
• Canonical SMILES: NC(=O)c1cc(cn1C)S(=O)(=O)Nc1ccccc1
• InChI: InChI=1S/C12H13N3O3S/c1-15-8-10(7-11(15)12(13)16)19(17,18)14-9-5-3-2-4-6-9/h2-8,14H,1H3,(H2,13,16)
• InChIKey: DSUAOTKDMKUCLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(phenylsulfamoyl)-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 1-methyl-4-(phenylsulfamoyl)pyrrole-2-carboxamide
• Synonyms: 4-(anilinosulfonyl)-1-methyl-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD09863421
• PubChem SID: 164310818
• PubChem CID: 25489689

CALCULATED PROPERTIES

• Acid pKa: 7.294518
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5289917
• LogD (pH = 7.4): 0.23710093
• Log P: 0.5351127
• Molar Refractivity: 71.5016 cm^3
• Polarizability: 27.557558 Å^3
• Polar Surface Area: 94.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.221

Product Information

• Purity: 95%