4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-3-fluorobenzene-1-sulfonamide

• ChemBase ID: 629339
• Molecular Formular: C15H15FN2O3S
• Molecular Mass: 322.3546032
• Monoisotopic Mass: 322.07874157
• SMILES: S(=O)(=O)(c1cc(c(c2c3OC(Cc3ccc2)CN)cc1)F)N
• Canonical SMILES: NCC1Oc2c(C1)cccc2c1ccc(cc1F)S(=O)(=O)N
• InChI: InChI=1S/C15H15FN2O3S/c16-14-7-11(22(18,19)20)4-5-12(14)13-3-1-2-9-6-10(8-17)21-15(9)13/h1-5,7,10H,6,8,17H2,(H2,18,19,20)
• InChIKey: RXNFQVOKGWHDJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-3-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-3-fluorobenzenesulfonamide
• Synonyms: 4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-3-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.681794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4452983
• LogD (pH = 7.4): -0.33196276
• Log P: 0.9569987
• Molar Refractivity: 80.9613 cm^3
• Polarizability: 33.136696 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.72
• LOG S: -2.01
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 3