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

C20H17F3N4O3S — CID 66611194

IUPAC1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H17F3N4O3S/c21-20(22,23)15-3-5-17(6-4-15)27-31(29,30)18-9-7-16(8-10-18)26-19(28)25-13-14-2-1-11-24-12-14/h1-12,27H,13H2,(H2,25,26,28)
InChIKeySESNTRUECVJNQO-UHFFFAOYSA-N
MW450.44 g/mol
LogP4.22
Rot. Bonds6

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

1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea (PubChem CID 66611194) has the molecular formula C20H17F3N4O3S and a molecular weight of 450.44 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea
PubChem CID66611194
Molecular FormulaC20H17F3N4O3S
Molecular Weight450.44 g/mol
Exact Mass450.10
IUPAC Name1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H17F3N4O3S/c21-20(22,23)15-3-5-17(6-4-15)27-31(29,30)18-9-7-16(8-10-18)26-19(28)25-13-14-2-1-11-24-12-14/h1-12,27H,13H2,(H2,25,26,28)
InChIKeySESNTRUECVJNQO-UHFFFAOYSA-N
XLogP4.22
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
1-[4-[[2,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 88907311
1-[4-[(5-fluoro-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611256
1-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929337
1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610775
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610832
1-[4-[(4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56928237
1-[4-[(2-methyl-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610341
1-[4-[(6-methyl-2-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611565
1-[4-[[(1S,3S)-3-hydroxycyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 71654930
N,N-dimethyl-2-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylamino]benzamide
CID 66611046

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea?
The IUPAC name of 1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea (CID 66611194) is 1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea?
The InChIKey is SESNTRUECVJNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3S/c21-20(22,23)15-3-5-17(6-4-15)27-31(29,30)18-9-7-16(8-10-18)26-19(28)25-13-14-2-1-11-24-12-14/h1-12,27H,13H2,(H2,25,26,28).
What are the key properties of 1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea?
1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea has a molecular weight of 450.44 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea is sourced from PubChem (CID 66611194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).