1-[(5-carbamoyl-1-methyl-1H-pyrrol-3-yl)sulfonyl]piperidine-4-carboxylic acid

• ChemBase ID: 252244
• Molecular Formular: C12H17N3O5S
• Molecular Mass: 315.34548
• Monoisotopic Mass: 315.08889166
• SMILES: S(=O)(=O)(c1cc(n(c1)C)C(=O)N)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1cc(n(c1)C)C(=O)N
• InChI: InChI=1S/C12H17N3O5S/c1-14-7-9(6-10(14)11(13)16)21(19,20)15-4-2-8(3-5-15)12(17)18/h6-8H,2-5H2,1H3,(H2,13,16)(H,17,18)
• InChIKey: AFNMBSQNYNJQHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-carbamoyl-1-methyl-1H-pyrrol-3-yl)sulfonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-carbamoyl-1-methylpyrrol-3-ylsulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-{[5-(aminocarbonyl)-1-methyl-1H-pyrrol-3-yl]sulfonyl}piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08262847
• PubChem SID: 164308154
• PubChem CID: 9504133

CALCULATED PROPERTIES

• Acid pKa: 3.3809388
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9318528
• LogD (pH = 7.4): -4.233715
• Log P: -0.82605904
• Molar Refractivity: 75.0026 cm^3
• Polarizability: 28.966906 Å^3
• Polar Surface Area: 122.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.647

Product Information

• Purity: 95%