2-fluoro-5-{[(1-methanesulfonylpiperidin-4-yl)carbamoyl]amino}benzamide

• ChemBase ID: 555664
• Molecular Formular: C14H19FN4O4S
• Molecular Mass: 358.3884632
• Monoisotopic Mass: 358.11110433
• SMILES: S(=O)(=O)(N1CCC(NC(=O)Nc2cc(C(=O)N)c(cc2)F)CC1)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(=O)N)F)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H19FN4O4S/c1-24(22,23)19-6-4-9(5-7-19)17-14(21)18-10-2-3-12(15)11(8-10)13(16)20/h2-3,8-9H,4-7H2,1H3,(H2,16,20)(H2,17,18,21)
• InChIKey: TZELSHREMKGLGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-{[(1-methanesulfonylpiperidin-4-yl)carbamoyl]amino}benzamide
• IUPAC Traditional name: 2-fluoro-5-{[(1-methanesulfonylpiperidin-4-yl)carbamoyl]amino}benzamide
• Synonyms: 2-fluoro-5-[({[1-(methylsulfonyl)piperidin-4-yl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.442853
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1568319
• LogD (pH = 7.4): -1.1568289
• Log P: -1.1568317
• Molar Refractivity: 87.1125 cm^3
• Polarizability: 32.86181 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.38
• LOG S: -2.14
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 3