1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea

C20H17F3N4O4S — CID 66610583

IUPAC1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Nc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C20H17F3N4O4S/c21-20(22,23)31-18-6-2-1-5-17(18)27-32(29,30)16-9-7-15(8-10-16)26-19(28)25-13-14-4-3-11-24-12-14/h1-12,27H,13H2,(H2,25,26,28)
InChIKeyWGGALYQNERJVNI-UHFFFAOYSA-N
MW466.44 g/mol
LogP4.10
Rot. Bonds7

About 1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea

1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea (PubChem CID 66610583) has the molecular formula C20H17F3N4O4S and a molecular weight of 466.44 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea
PubChem CID66610583
Molecular FormulaC20H17F3N4O4S
Molecular Weight466.44 g/mol
Exact Mass466.09
IUPAC Name1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Nc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C20H17F3N4O4S/c21-20(22,23)31-18-6-2-1-5-17(18)27-32(29,30)16-9-7-15(8-10-16)26-19(28)25-13-14-4-3-11-24-12-14/h1-12,27H,13H2,(H2,25,26,28)
InChIKeyWGGALYQNERJVNI-UHFFFAOYSA-N
XLogP4.10
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea?
The IUPAC name of 1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea (CID 66610583) is 1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Nc2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea?
The InChIKey is WGGALYQNERJVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O4S/c21-20(22,23)31-18-6-2-1-5-17(18)27-32(29,30)16-9-7-15(8-10-16)26-19(28)25-13-14-4-3-11-24-12-14/h1-12,27H,13H2,(H2,25,26,28).
What are the key properties of 1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea?
1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea has a molecular weight of 466.44 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]urea is sourced from PubChem (CID 66610583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).