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

• ChemBase ID: 788092
• Molecular Formular: C15H14ClFN2O3S
• Molecular Mass: 356.7996632
• Monoisotopic Mass: 356.03976922
• SMILES: S(=O)(=O)(c1cc(c(c2cc3c(OC(C3)CN)c(c2)Cl)cc1)F)N
• Canonical SMILES: NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc(cc1F)S(=O)(=O)N
• InChI: InChI=1S/C15H14ClFN2O3S/c16-13-5-8(3-9-4-10(7-18)22-15(9)13)12-2-1-11(6-14(12)17)23(19,20)21/h1-3,5-6,10H,4,7,18H2,(H2,19,20,21)
• InChIKey: DUXPNFNIWGDGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.730568
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8422688
• LogD (pH = 7.4): 0.26651382
• Log P: 1.5720876
• Molar Refractivity: 85.7661 cm^3
• Polarizability: 35.058598 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: 2.39
• LOG S: -2.83
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 3