N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide

C15H22FNO2S — CID 111596727

IUPACN-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide
SMILESCCN(CC(C)(C)O)C(=O)c1ccc(F)c(CSC)c1
InChIInChI=1S/C15H22FNO2S/c1-5-17(10-15(2,3)19)14(18)11-6-7-13(16)12(8-11)9-20-4/h6-8,19H,5,9-10H2,1-4H3
InChIKeyZNHKWLCZBVKNKK-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.92
Rot. Bonds6

About N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide

N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide (PubChem CID 111596727) has the molecular formula C15H22FNO2S and a molecular weight of 299.41 g/mol. Its IUPAC name is N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide
PubChem CID111596727
Molecular FormulaC15H22FNO2S
Molecular Weight299.41 g/mol
Exact Mass299.14
IUPAC NameN-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide
SMILESCCN(CC(C)(C)O)C(=O)c1ccc(F)c(CSC)c1
InChIInChI=1S/C15H22FNO2S/c1-5-17(10-15(2,3)19)14(18)11-6-7-13(16)12(8-11)9-20-4/h6-8,19H,5,9-10H2,1-4H3
InChIKeyZNHKWLCZBVKNKK-UHFFFAOYSA-N
XLogP2.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide?
The IUPAC name of N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide (CID 111596727) is N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide.
What is the SMILES notation for N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide?
The canonical SMILES for N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide is CCN(CC(C)(C)O)C(=O)c1ccc(F)c(CSC)c1.
What is the InChIKey of N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide?
The InChIKey is ZNHKWLCZBVKNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2S/c1-5-17(10-15(2,3)19)14(18)11-6-7-13(16)12(8-11)9-20-4/h6-8,19H,5,9-10H2,1-4H3.
What are the key properties of N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide?
N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide has a molecular weight of 299.41 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide is sourced from PubChem (CID 111596727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).