1-[4-[(3-fluorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C21H21FN4O3S — CID 66611057

IUPAC1-[4-[(3-fluorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCN(Cc1cccc(F)c1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C21H21FN4O3S/c1-26(15-16-4-2-6-18(22)12-16)30(28,29)20-9-7-19(8-10-20)25-21(27)24-14-17-5-3-11-23-13-17/h2-13H,14-15H2,1H3,(H2,24,25,27)
InChIKeyDJVJVLOPOQZKPC-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.36
Rot. Bonds7

About 1-[4-[(3-fluorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[(3-fluorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66611057) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(3-fluorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66611057
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name1-[4-[(3-fluorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCN(Cc1cccc(F)c1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C21H21FN4O3S/c1-26(15-16-4-2-6-18(22)12-16)30(28,29)20-9-7-19(8-10-20)25-21(27)24-14-17-5-3-11-23-13-17/h2-13H,14-15H2,1H3,(H2,24,25,27)
InChIKeyDJVJVLOPOQZKPC-UHFFFAOYSA-N
XLogP3.36
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[(3-fluorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 66611057) is 1-[4-[(3-fluorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(3-fluorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[(3-fluorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is CN(Cc1cccc(F)c1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1.
What is the InChIKey of 1-[4-[(3-fluorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is DJVJVLOPOQZKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-26(15-16-4-2-6-18(22)12-16)30(28,29)20-9-7-19(8-10-20)25-21(27)24-14-17-5-3-11-23-13-17/h2-13H,14-15H2,1H3,(H2,24,25,27).
What are the key properties of 1-[4-[(3-fluorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[(3-fluorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 428.49 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66611057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).