3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 444143
• Molecular Formular: C15H19FN2O3S
• Molecular Mass: 326.3863632
• Monoisotopic Mass: 326.1100417
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C(C=CC2)CCCC)c(cc1)F)N
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C15H19FN2O3S/c1-2-3-5-11-6-4-9-18(11)15(19)13-10-12(22(17,20)21)7-8-14(13)16/h4,6-8,10-11H,2-3,5,9H2,1H3,(H2,17,20,21)
• InChIKey: RVNGLGZFGWGNKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-4-fluorobenzenesulfonamide
• Synonyms: 3-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-4-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5486355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.203862
• LogD (pH = 7.4): 2.2011747
• Log P: 2.2038965
• Molar Refractivity: 83.7985 cm^3
• Polarizability: 31.936638 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.18
• LOG S: -2.59
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 5