1-[(2-fluorophenyl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea

C16H17FN2O3S — CID 47033072

IUPAC1-[(2-fluorophenyl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea
SMILESCc1ccc(S(C)(=O)=O)cc1NC(=O)NCc1ccccc1F
InChIInChI=1S/C16H17FN2O3S/c1-11-7-8-13(23(2,21)22)9-15(11)19-16(20)18-10-12-5-3-4-6-14(12)17/h3-9H,10H2,1-2H3,(H2,18,19,20)
InChIKeyWWCIYFQEUDFKIM-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.86
Rot. Bonds4

About 1-[(2-fluorophenyl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea

1-[(2-fluorophenyl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea (PubChem CID 47033072) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea
PubChem CID47033072
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Name1-[(2-fluorophenyl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea
SMILESCc1ccc(S(C)(=O)=O)cc1NC(=O)NCc1ccccc1F
InChIInChI=1S/C16H17FN2O3S/c1-11-7-8-13(23(2,21)22)9-15(11)19-16(20)18-10-12-5-3-4-6-14(12)17/h3-9H,10H2,1-2H3,(H2,18,19,20)
InChIKeyWWCIYFQEUDFKIM-UHFFFAOYSA-N
XLogP2.86
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea (CID 47033072) is 1-[(2-fluorophenyl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea is Cc1ccc(S(C)(=O)=O)cc1NC(=O)NCc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea?
The InChIKey is WWCIYFQEUDFKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c1-11-7-8-13(23(2,21)22)9-15(11)19-16(20)18-10-12-5-3-4-6-14(12)17/h3-9H,10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea?
1-[(2-fluorophenyl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea has a molecular weight of 336.39 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea is sourced from PubChem (CID 47033072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).