1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C21H19F3N4O4S — CID 66610094

IUPAC1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C21H19F3N4O4S/c1-32-19-9-4-15(21(22,23)24)11-18(19)28-33(30,31)17-7-5-16(6-8-17)27-20(29)26-13-14-3-2-10-25-12-14/h2-12,28H,13H2,1H3,(H2,26,27,29)
InChIKeyPXRLVKZYIWCTGT-UHFFFAOYSA-N
MW480.47 g/mol
LogP4.23
Rot. Bonds7

About 1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66610094) has the molecular formula C21H19F3N4O4S and a molecular weight of 480.47 g/mol. Its IUPAC name is 1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66610094
Molecular FormulaC21H19F3N4O4S
Molecular Weight480.47 g/mol
Exact Mass480.11
IUPAC Name1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C21H19F3N4O4S/c1-32-19-9-4-15(21(22,23)24)11-18(19)28-33(30,31)17-7-5-16(6-8-17)27-20(29)26-13-14-3-2-10-25-12-14/h2-12,28H,13H2,1H3,(H2,26,27,29)
InChIKeyPXRLVKZYIWCTGT-UHFFFAOYSA-N
XLogP4.23
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 66610094) is 1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is COc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1.
What is the InChIKey of 1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is PXRLVKZYIWCTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4S/c1-32-19-9-4-15(21(22,23)24)11-18(19)28-33(30,31)17-7-5-16(6-8-17)27-20(29)26-13-14-3-2-10-25-12-14/h2-12,28H,13H2,1H3,(H2,26,27,29).
What are the key properties of 1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 480.47 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66610094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).