2-fluoro-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5-sulfamoylbenzamide

• ChemBase ID: 763021
• Molecular Formular: C16H24FN3O4S
• Molecular Mass: 373.4428632
• Monoisotopic Mass: 373.14715548
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2CN(CC2)CCCOC)c(cc1)F)N
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H24FN3O4S/c1-24-8-2-6-20-7-5-12(11-20)10-19-16(21)14-9-13(25(18,22)23)3-4-15(14)17/h3-4,9,12H,2,5-8,10-11H2,1H3,(H,19,21)(H2,18,22,23)
• InChIKey: QHBDZYSIUUUOCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-{[1-(3-methoxypropyl)-3-pyrrolidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.780012
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.455722
• LogD (pH = 7.4): -2.079417
• Log P: -0.7268094
• Molar Refractivity: 93.8856 cm^3
• Polarizability: 36.282284 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.19
• LOG S: -3.4
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 8