3-fluoro-4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzene-1-sulfonamide

• ChemBase ID: 522819
• Molecular Formular: C17H18FNO4S
• Molecular Mass: 351.3925232
• Monoisotopic Mass: 351.09405728
• SMILES: S(=O)(=O)(c1cc(c(CC2Cc3c(OC2)cc(cc3)OC)cc1)F)N
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccc(cc1F)S(=O)(=O)N
• InChI: InChI=1S/C17H18FNO4S/c1-22-14-4-2-13-7-11(10-23-17(13)8-14)6-12-3-5-15(9-16(12)18)24(19,20)21/h2-5,8-9,11H,6-7,10H2,1H3,(H2,19,20,21)
• InChIKey: GWEPEBDNLCUJJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-fluoro-4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzenesulfonamide
• Synonyms: 3-fluoro-4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.638412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8344107
• LogD (pH = 7.4): 2.8322234
• Log P: 2.8344386
• Molar Refractivity: 88.4369 cm^3
• Polarizability: 34.59924 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -4.41
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 4