4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 770440
• Molecular Formular: C15H19FN4O3S
• Molecular Mass: 354.3997632
• Monoisotopic Mass: 354.11618971
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCCS(=O)(=O)N)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H19FN4O3S/c16-10-5-6-11-12(9-10)19-15(18-11)13-3-1-7-20(13)14(21)4-2-8-24(17,22)23/h5-6,9,13H,1-4,7-8H2,(H,18,19)(H2,17,22,23)
• InChIKey: ZRRUVJMNIBOBAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.267549
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0038634865
• LogD (pH = 7.4): 0.10373031
• Log P: 0.10535991
• Molar Refractivity: 85.6981 cm^3
• Polarizability: 34.895954 Å^3
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.25
• LOG S: -3.31
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 5