3-{3-chloro-4-[(4-chlorophenyl)methanesulfonyl]phenyl}-1-(2,6-difluorobenzoyl)urea

• ChemBase ID: 94040
• Molecular Formular: C21H14Cl2F2N2O4S
• Molecular Mass: 499.3146664
• Monoisotopic Mass: 498.00193974
• SMILES: N(c1cc(c(cc1)S(=O)(=O)Cc1ccc(cc1)Cl)Cl)C(=O)NC(=O)c1c(cccc1F)F
• Canonical SMILES: O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)S(=O)(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H14Cl2F2N2O4S/c22-13-6-4-12(5-7-13)11-32(30,31)18-9-8-14(10-15(18)23)26-21(29)27-20(28)19-16(24)2-1-3-17(19)25/h1-10H,11H2,(H2,26,27,28,29)
• InChIKey: CNXGYDPGZKXMJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-chloro-4-[(4-chlorophenyl)methanesulfonyl]phenyl}-1-(2,6-difluorobenzoyl)urea
• IUPAC Traditional name: 3-{3-chloro-4-[(4-chlorophenyl)methanesulfonyl]phenyl}-1-(2,6-difluorobenzoyl)urea
• Synonyms: N-{3-Chloro-4-[(4-chlorobenzyl)sulphonyl]phenyl}-N'-(2,6-difluorobenzoyl)urea 80<90%

Database IDs

• MDL Number: MFCD04123044
• PubChem SID: 162080695
• PubChem CID: 2730700

CALCULATED PROPERTIES

• Acid pKa: 6.291509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.866289
• LogD (pH = 7.4): 3.8488355
• Log P: 4.9306574
• Molar Refractivity: 118.4097 cm^3
• Polarizability: 44.722958 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true