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

C22H20F3N3O5S2 — CID 90100719

IUPAC1-(3-methylsulfonylphenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
SMILESCS(=O)(=O)c1cccc(NC(=O)Nc2cc(S(=O)(=O)NCC(F)(F)F)ccc2-c2ccccc2)c1
InChIInChI=1S/C22H20F3N3O5S2/c1-34(30,31)17-9-5-8-16(12-17)27-21(29)28-20-13-18(35(32,33)26-14-22(23,24)25)10-11-19(20)15-6-3-2-4-7-15/h2-13,26H,14H2,1H3,(H2,27,28,29)
InChIKeyVUWLJSWMDNZSGU-UHFFFAOYSA-N
MW527.55 g/mol
LogP4.24
Rot. Bonds7

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

1-(3-methylsulfonylphenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea (PubChem CID 90100719) has the molecular formula C22H20F3N3O5S2 and a molecular weight of 527.55 g/mol. Its IUPAC name is 1-(3-methylsulfonylphenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-methylsulfonylphenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
PubChem CID90100719
Molecular FormulaC22H20F3N3O5S2
Molecular Weight527.55 g/mol
Exact Mass527.08
IUPAC Name1-(3-methylsulfonylphenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
SMILESCS(=O)(=O)c1cccc(NC(=O)Nc2cc(S(=O)(=O)NCC(F)(F)F)ccc2-c2ccccc2)c1
InChIInChI=1S/C22H20F3N3O5S2/c1-34(30,31)17-9-5-8-16(12-17)27-21(29)28-20-13-18(35(32,33)26-14-22(23,24)25)10-11-19(20)15-6-3-2-4-7-15/h2-13,26H,14H2,1H3,(H2,27,28,29)
InChIKeyVUWLJSWMDNZSGU-UHFFFAOYSA-N
XLogP4.24
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylphenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
The IUPAC name of 1-(3-methylsulfonylphenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea (CID 90100719) is 1-(3-methylsulfonylphenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea.
What is the SMILES notation for 1-(3-methylsulfonylphenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
The canonical SMILES for 1-(3-methylsulfonylphenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea is CS(=O)(=O)c1cccc(NC(=O)Nc2cc(S(=O)(=O)NCC(F)(F)F)ccc2-c2ccccc2)c1.
What is the InChIKey of 1-(3-methylsulfonylphenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
The InChIKey is VUWLJSWMDNZSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O5S2/c1-34(30,31)17-9-5-8-16(12-17)27-21(29)28-20-13-18(35(32,33)26-14-22(23,24)25)10-11-19(20)15-6-3-2-4-7-15/h2-13,26H,14H2,1H3,(H2,27,28,29).
What are the key properties of 1-(3-methylsulfonylphenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
1-(3-methylsulfonylphenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea has a molecular weight of 527.55 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylphenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea is sourced from PubChem (CID 90100719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).