4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-3-fluorobenzene-1-sulfonamide

• ChemBase ID: 513646
• Molecular Formular: C16H17FN2O3S
• Molecular Mass: 336.3811832
• Monoisotopic Mass: 336.09439163
• SMILES: S(=O)(=O)(c1cc(c(c2c3c(cc(c2)C)CC(O3)CN)cc1)F)N
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2c1ccc(cc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C16H17FN2O3S/c1-9-4-10-6-11(8-18)22-16(10)14(5-9)13-3-2-12(7-15(13)17)23(19,20)21/h2-5,7,11H,6,8,18H2,1H3,(H2,19,20,21)
• InChIKey: SVHAZQHKODKNHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-3-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-3-fluorobenzenesulfonamide
• Synonyms: 4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-3-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.681643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9318734
• LogD (pH = 7.4): 0.18147776
• Log P: 1.4703832
• Molar Refractivity: 86.0025 cm^3
• Polarizability: 34.89721 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: 2.18
• LOG S: -2.51
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 3