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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Related Compounds

2-[4-(N-Acetyl-N-methylamino-methyl)-phenyl]-2-oxoethyl ethyl trithiocarbonate
CID 24894520
N-ethyl-N-(2-hydroxy-2-methylpropyl)-4-(2,2,2-trifluoroacetyl)benzamide
CID 44438434
N-ethyl-N-(2-hydroxyethyl)-3-methylbenzamide
CID 39241640
4-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
CID 154815653
3-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
CID 154815656
1-[3-(Methylsulfanylmethyl)benzoyl]piperidine-4-carboxamide
CID 29205833
(3-Methylpiperidin-1-yl)-[3-(methylsulfonylmethyl)phenyl]methanone
CID 45796006
[4-(2-Hydroxypropyl)piperazin-1-yl]-[3-(methylsulfanylmethyl)phenyl]methanone
CID 56779854
2-[(4-Fluoro-3-methylbenzoyl)-(2-methylpropyl)amino]acetic acid
CID 63209996
3,4-difluoro-N-((3-methoxytetrahydrothiophen-3-yl)methyl)benzamide
CID 71804832
2,5-difluoro-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]benzamide
CID 72131042
N-methyl-N-[2-(trifluoromethylsulfanyl)propyl]benzamide
CID 138977216

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).