2-fluoro-N-[3-(4-methylpiperazin-1-yl)butyl]-5-sulfamoylbenzamide

• ChemBase ID: 504679
• Molecular Formular: C16H25FN4O3S
• Molecular Mass: 372.4581032
• Monoisotopic Mass: 372.1631399
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCC(N2CCN(CC2)C)C)c(cc1)F)N
• Canonical SMILES: CC(N1CCN(CC1)C)CCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H25FN4O3S/c1-12(21-9-7-20(2)8-10-21)5-6-19-16(22)14-11-13(25(18,23)24)3-4-15(14)17/h3-4,11-12H,5-10H2,1-2H3,(H,19,22)(H2,18,23,24)
• InChIKey: UJAXTJNDFKDWCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[3-(4-methylpiperazin-1-yl)butyl]-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-[3-(4-methylpiperazin-1-yl)butyl]-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-[3-(4-methylpiperazin-1-yl)butyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.593817
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7876453
• LogD (pH = 7.4): -1.0494963
• Log P: -0.08782268
• Molar Refractivity: 95.7608 cm^3
• Polarizability: 37.07248 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.42
• LOG S: -2.87
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 6