4-[N-methyl-1-(1-methyl-4-sulfamoyl-1H-pyrrol-2-yl)formamido]butanoic acid

• ChemBase ID: 271563
• Molecular Formular: C11H17N3O5S
• Molecular Mass: 303.33478
• Monoisotopic Mass: 303.08889166
• SMILES: c1(S(=O)(=O)N)cc(n(c1)C)C(=O)N(CCCC(=O)O)C
• Canonical SMILES: OC(=O)CCCN(C(=O)c1cc(cn1C)S(=O)(=O)N)C
• InChI: InChI=1S/C11H17N3O5S/c1-13(5-3-4-10(15)16)11(17)9-6-8(7-14(9)2)20(12,18)19/h6-7H,3-5H2,1-2H3,(H,15,16)(H2,12,18,19)
• InChIKey: HLMTZNCQEDXPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[N-methyl-1-(1-methyl-4-sulfamoyl-1H-pyrrol-2-yl)formamido]butanoic acid
• IUPAC Traditional name: 4-[N-methyl-1-(1-methyl-4-sulfamoylpyrrol-2-yl)formamido]butanoic acid
• Synonyms: 4-[N-methyl-1-(1-methyl-4-sulfamoyl-1H-pyrrol-2-yl)formamido]butanoic acid

Database IDs

• MDL Number: MFCD13554237
• PubChem SID: 164327473
• PubChem CID: 43169980

CALCULATED PROPERTIES

• Acid pKa: 3.7228627
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6722615
• LogD (pH = 7.4): -4.1930685
• Log P: -0.89551246
• Molar Refractivity: 72.1597 cm^3
• Polarizability: 27.851711 Å^3
• Polar Surface Area: 122.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): -1.057

Product Information

• Purity: 95%