1-methyl-4-[(3-methylpiperidin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 271522
• Molecular Formular: C12H18N2O4S
• Molecular Mass: 286.34732
• Monoisotopic Mass: 286.09872807
• SMILES: S(=O)(=O)(c1cc(n(c1)C)C(=O)O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)S(=O)(=O)c1cn(c(c1)C(=O)O)C
• InChI: InChI=1S/C12H18N2O4S/c1-9-4-3-5-14(7-9)19(17,18)10-6-11(12(15)16)13(2)8-10/h6,8-9H,3-5,7H2,1-2H3,(H,15,16)
• InChIKey: VVDVFINHBVRBOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(3-methylpiperidin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-4-(3-methylpiperidin-1-ylsulfonyl)pyrrole-2-carboxylic acid
• Synonyms: 1-methyl-4-(3-methylpiperidine-1-sulfonyl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD09053192
• PubChem SID: 164327432
• PubChem CID: 16780683

CALCULATED PROPERTIES

• Acid pKa: 3.3591332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0034872
• LogD (pH = 7.4): -2.2897756
• Log P: 1.1231118
• Molar Refractivity: 71.4121 cm^3
• Polarizability: 27.832384 Å^3
• Polar Surface Area: 79.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.128

Product Information

• Purity: 95%