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

C21H19F3N4O4S — CID 135223136

IUPAC1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]urea
SMILESO=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)NCc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4O4S/c22-21(23,24)32-19-4-2-1-3-16(19)14-27-33(30,31)18-7-5-17(6-8-18)28-20(29)26-13-15-9-11-25-12-10-15/h1-12,27H,13-14H2,(H2,26,28,29)
InChIKeyIZNMYBITLLBDJO-UHFFFAOYSA-N
MW480.47 g/mol
LogP3.78
Rot. Bonds8

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

1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]urea (PubChem CID 135223136) has the molecular formula C21H19F3N4O4S and a molecular weight of 480.47 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]urea.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]urea
PubChem CID135223136
Molecular FormulaC21H19F3N4O4S
Molecular Weight480.47 g/mol
Exact Mass480.11
IUPAC Name1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]urea
SMILESO=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)NCc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4O4S/c22-21(23,24)32-19-4-2-1-3-16(19)14-27-33(30,31)18-7-5-17(6-8-18)28-20(29)26-13-15-9-11-25-12-10-15/h1-12,27H,13-14H2,(H2,26,28,29)
InChIKeyIZNMYBITLLBDJO-UHFFFAOYSA-N
XLogP3.78
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]thiourea
CID 175587630
1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 171778499
1-[4-[[2-(dimethylamino)phenyl]methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222662
4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]benzamide
CID 46657919
1-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 175587592
4-ethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 3869376
1-[4-[(3-methylphenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222648
1-[3-(benzylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135231284
1-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135223030
1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]urea
CID 171778522
1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610775
1-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135223127

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]urea?
The IUPAC name of 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]urea (CID 135223136) is 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]urea.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]urea?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]urea is O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)NCc2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]urea?
The InChIKey is IZNMYBITLLBDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4S/c22-21(23,24)32-19-4-2-1-3-16(19)14-27-33(30,31)18-7-5-17(6-8-18)28-20(29)26-13-15-9-11-25-12-10-15/h1-12,27H,13-14H2,(H2,26,28,29).
What are the key properties of 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]urea?
1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]urea has a molecular weight of 480.47 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]urea is sourced from PubChem (CID 135223136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).