2-fluoro-N-[3-(morpholin-4-yl)propyl]-5-sulfamoylbenzamide

• ChemBase ID: 536420
• Molecular Formular: C14H20FN3O4S
• Molecular Mass: 345.3897032
• Monoisotopic Mass: 345.11585536
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCN2CCOCC2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCCCN1CCOCC1
• InChI: InChI=1S/C14H20FN3O4S/c15-13-3-2-11(23(16,20)21)10-12(13)14(19)17-4-1-5-18-6-8-22-9-7-18/h2-3,10H,1,4-9H2,(H,17,19)(H2,16,20,21)
• InChIKey: OWVBTLXGDDARQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[3-(morpholin-4-yl)propyl]-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-[3-(morpholin-4-yl)propyl]-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.552642
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7614254
• LogD (pH = 7.4): -0.4666357
• Log P: -0.34360132
• Molar Refractivity: 84.3664 cm^3
• Polarizability: 32.63605 Å^3
• Polar Surface Area: 101.73 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: -0.49
• LOG S: -2.61
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 6