3-(4-fluorophenyl)-1-(4-sulfamoylphenyl)urea

• ChemBase ID: 312801
• Molecular Formular: C13H12FN3O3S
• Molecular Mass: 309.3160832
• Monoisotopic Mass: 309.05834048
• SMILES: N(C(=O)Nc1ccc(cc1)S(=O)(=O)N)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1ccc(cc1)F)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H12FN3O3S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
• InChIKey: YJQZNWPYLCNRLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1-(4-sulfamoylphenyl)urea
• IUPAC Traditional name: 3-(4-fluorophenyl)-1-(4-sulfamoylphenyl)urea
• Synonyms: U-104

Database IDs

• CAS Number: 178606-66-1

CALCULATED PROPERTIES

• Acid pKa: 10.195718
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.86738
• LogD (pH = 7.4): 1.8667679
• Log P: 1.8673879
• Molar Refractivity: 78.4271 cm^3
• Polarizability: 29.124775 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Carbonic Anhydrase

Product Information

• Salt Data: Free Base