1-methyl-4-[methyl(pyridin-3-ylmethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 257676
• Molecular Formular: C13H15N3O4S
• Molecular Mass: 309.3409
• Monoisotopic Mass: 309.07832698
• SMILES: c1(S(=O)(=O)N(Cc2cnccc2)C)cc(n(c1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(cn1C)S(=O)(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C13H15N3O4S/c1-15-9-11(6-12(15)13(17)18)21(19,20)16(2)8-10-4-3-5-14-7-10/h3-7,9H,8H2,1-2H3,(H,17,18)
• InChIKey: ODWSWCFEIYUVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[methyl(pyridin-3-ylmethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-4-[methyl(pyridin-3-ylmethyl)sulfamoyl]pyrrole-2-carboxylic acid
• Synonyms: 1-methyl-4-{[methyl(pyridin-3-ylmethyl)amino]sulfonyl}-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD09053130
• PubChem SID: 164313586
• PubChem CID: 16780623

CALCULATED PROPERTIES

• Acid pKa: 3.3439634
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3661331
• LogD (pH = 7.4): -2.8520093
• Log P: -0.6576151
• Molar Refractivity: 77.2542 cm^3
• Polarizability: 29.881208 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.615

Product Information

• Purity: 95%