1-[1-(4-fluorophenyl)ethyl]-3-(2-methyl-5-methylsulfonylphenyl)urea

C17H19FN2O3S — CID 47033071

IUPAC1-[1-(4-fluorophenyl)ethyl]-3-(2-methyl-5-methylsulfonylphenyl)urea
SMILESCc1ccc(S(C)(=O)=O)cc1NC(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C17H19FN2O3S/c1-11-4-9-15(24(3,22)23)10-16(11)20-17(21)19-12(2)13-5-7-14(18)8-6-13/h4-10,12H,1-3H3,(H2,19,20,21)
InChIKeyVMJMSZLDUWOZIP-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.42
Rot. Bonds4

About 1-[1-(4-fluorophenyl)ethyl]-3-(2-methyl-5-methylsulfonylphenyl)urea

1-[1-(4-fluorophenyl)ethyl]-3-(2-methyl-5-methylsulfonylphenyl)urea (PubChem CID 47033071) has the molecular formula C17H19FN2O3S and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)ethyl]-3-(2-methyl-5-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)ethyl]-3-(2-methyl-5-methylsulfonylphenyl)urea
PubChem CID47033071
Molecular FormulaC17H19FN2O3S
Molecular Weight350.42 g/mol
Exact Mass350.11
IUPAC Name1-[1-(4-fluorophenyl)ethyl]-3-(2-methyl-5-methylsulfonylphenyl)urea
SMILESCc1ccc(S(C)(=O)=O)cc1NC(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C17H19FN2O3S/c1-11-4-9-15(24(3,22)23)10-16(11)20-17(21)19-12(2)13-5-7-14(18)8-6-13/h4-10,12H,1-3H3,(H2,19,20,21)
InChIKeyVMJMSZLDUWOZIP-UHFFFAOYSA-N
XLogP3.42
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-3-(2-methyl-5-methylsulfonylphenyl)urea?
The IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-3-(2-methyl-5-methylsulfonylphenyl)urea (CID 47033071) is 1-[1-(4-fluorophenyl)ethyl]-3-(2-methyl-5-methylsulfonylphenyl)urea.
What is the SMILES notation for 1-[1-(4-fluorophenyl)ethyl]-3-(2-methyl-5-methylsulfonylphenyl)urea?
The canonical SMILES for 1-[1-(4-fluorophenyl)ethyl]-3-(2-methyl-5-methylsulfonylphenyl)urea is Cc1ccc(S(C)(=O)=O)cc1NC(=O)NC(C)c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)ethyl]-3-(2-methyl-5-methylsulfonylphenyl)urea?
The InChIKey is VMJMSZLDUWOZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3S/c1-11-4-9-15(24(3,22)23)10-16(11)20-17(21)19-12(2)13-5-7-14(18)8-6-13/h4-10,12H,1-3H3,(H2,19,20,21).
What are the key properties of 1-[1-(4-fluorophenyl)ethyl]-3-(2-methyl-5-methylsulfonylphenyl)urea?
1-[1-(4-fluorophenyl)ethyl]-3-(2-methyl-5-methylsulfonylphenyl)urea has a molecular weight of 350.42 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)ethyl]-3-(2-methyl-5-methylsulfonylphenyl)urea is sourced from PubChem (CID 47033071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).