3-[5-(cyclopropylsulfamoyl)-2-(thiophen-3-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea

• ChemBase ID: 313196
• Molecular Formular: C21H18F3N3O3S2
• Molecular Mass: 481.5111296
• Monoisotopic Mass: 481.07416811
• SMILES: c1cc(cc(c1c1ccsc1)NC(=O)Nc1cccc(c1)C(F)(F)F)S(=O)(=O)NC1CC1
• Canonical SMILES: O=C(Nc1cc(ccc1c1ccsc1)S(=O)(=O)NC1CC1)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H18F3N3O3S2/c22-21(23,24)14-2-1-3-16(10-14)25-20(28)26-19-11-17(32(29,30)27-15-4-5-15)6-7-18(19)13-8-9-31-12-13/h1-3,6-12,15,27H,4-5H2,(H2,25,26,28)
• InChIKey: CCAWRGNYALGPQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(cyclopropylsulfamoyl)-2-(thiophen-3-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
• IUPAC Traditional name: 3-[5-(cyclopropylsulfamoyl)-2-(thiophen-3-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
• Synonyms: AGI-6780

Database IDs

• CAS Number: 1432660-47-3

CALCULATED PROPERTIES

• Acid pKa: 9.979393
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.7194295
• LogD (pH = 7.4): 4.718423
• Log P: 4.7194424
• Molar Refractivity: 118.5343 cm^3
• Polarizability: 44.845497 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Dehydrogenase

Product Information

• Salt Data: Free Base