1-(2,5-difluorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea

C21H16F5N3O3S — CID 90145372

IUPAC1-(2,5-difluorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
SMILESO=C(Nc1cc(F)ccc1F)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1
InChIInChI=1S/C21H16F5N3O3S/c22-14-6-9-17(23)19(10-14)29-20(30)28-18-11-15(33(31,32)27-12-21(24,25)26)7-8-16(18)13-4-2-1-3-5-13/h1-11,27H,12H2,(H2,28,29,30)
InChIKeyOUTNKQHMODTTGR-UHFFFAOYSA-N
MW485.43 g/mol
LogP5.12
Rot. Bonds6

About 1-(2,5-difluorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea

1-(2,5-difluorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea (PubChem CID 90145372) has the molecular formula C21H16F5N3O3S and a molecular weight of 485.43 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
PubChem CID90145372
Molecular FormulaC21H16F5N3O3S
Molecular Weight485.43 g/mol
Exact Mass485.08
IUPAC Name1-(2,5-difluorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
SMILESO=C(Nc1cc(F)ccc1F)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1
InChIInChI=1S/C21H16F5N3O3S/c22-14-6-9-17(23)19(10-14)29-20(30)28-18-11-15(33(31,32)27-12-21(24,25)26)7-8-16(18)13-4-2-1-3-5-13/h1-11,27H,12H2,(H2,28,29,30)
InChIKeyOUTNKQHMODTTGR-UHFFFAOYSA-N
XLogP5.12
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.43
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea (CID 90145372) is 1-(2,5-difluorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea is O=C(Nc1cc(F)ccc1F)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
The InChIKey is OUTNKQHMODTTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N3O3S/c22-14-6-9-17(23)19(10-14)29-20(30)28-18-11-15(33(31,32)27-12-21(24,25)26)7-8-16(18)13-4-2-1-3-5-13/h1-11,27H,12H2,(H2,28,29,30).
What are the key properties of 1-(2,5-difluorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
1-(2,5-difluorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea has a molecular weight of 485.43 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea is sourced from PubChem (CID 90145372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).