1-[4-(methylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C16H15F3N2O3S — CID 51130123

IUPAC1-[4-(methylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H15F3N2O3S/c1-25(23,24)10-11-2-6-13(7-3-11)20-15(22)21-14-8-4-12(5-9-14)16(17,18)19/h2-9H,10H2,1H3,(H2,20,21,22)
InChIKeyJIPYYDPSVGUNKB-UHFFFAOYSA-N
MW372.37 g/mol
LogP3.89
Rot. Bonds4

About 1-[4-(methylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-(methylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 51130123) has the molecular formula C16H15F3N2O3S and a molecular weight of 372.37 g/mol. Its IUPAC name is 1-[4-(methylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(methylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID51130123
Molecular FormulaC16H15F3N2O3S
Molecular Weight372.37 g/mol
Exact Mass372.08
IUPAC Name1-[4-(methylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H15F3N2O3S/c1-25(23,24)10-11-2-6-13(7-3-11)20-15(22)21-14-8-4-12(5-9-14)16(17,18)19/h2-9H,10H2,1H3,(H2,20,21,22)
InChIKeyJIPYYDPSVGUNKB-UHFFFAOYSA-N
XLogP3.89
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 154675698
[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate
CID 153074122
N-[4-(sulfamoylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55548784
1-(4-sulfamoylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 2813478
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid
CID 155294955
N-(4-acetamidophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51271866
N-[4-(propan-2-ylcarbamoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 38197953
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282
1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61314990
1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 60781787
1-(2-sulfamoylethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 60799942

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(methylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 51130123) is 1-[4-(methylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(methylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(methylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is CS(=O)(=O)Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[4-(methylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is JIPYYDPSVGUNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3S/c1-25(23,24)10-11-2-6-13(7-3-11)20-15(22)21-14-8-4-12(5-9-14)16(17,18)19/h2-9H,10H2,1H3,(H2,20,21,22).
What are the key properties of 1-[4-(methylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-(methylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 372.37 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 51130123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).