2-chloro-4-fluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide

C16H15ClFNO2S — CID 71803803

IUPAC2-chloro-4-fluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide
SMILESCSc1ccc(C(O)CNC(=O)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C16H15ClFNO2S/c1-22-12-5-2-10(3-6-12)15(20)9-19-16(21)13-7-4-11(18)8-14(13)17/h2-8,15,20H,9H2,1H3,(H,19,21)
InChIKeyPPQDANVJEKGOKQ-UHFFFAOYSA-N
MW339.82 g/mol
LogP3.66
Rot. Bonds5

About 2-chloro-4-fluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide

2-chloro-4-fluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide (PubChem CID 71803803) has the molecular formula C16H15ClFNO2S and a molecular weight of 339.82 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide
PubChem CID71803803
Molecular FormulaC16H15ClFNO2S
Molecular Weight339.82 g/mol
Exact Mass339.05
IUPAC Name2-chloro-4-fluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide
SMILESCSc1ccc(C(O)CNC(=O)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C16H15ClFNO2S/c1-22-12-5-2-10(3-6-12)15(20)9-19-16(21)13-7-4-11(18)8-14(13)17/h2-8,15,20H,9H2,1H3,(H,19,21)
InChIKeyPPQDANVJEKGOKQ-UHFFFAOYSA-N
XLogP3.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-fluoro-N-(2-hydroxy-2-(thiophen-3-yl)ethyl)benzamide
CID 52992615
2-chloro-6-fluoro-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}benzamide
CID 56765442
2-Chloro-6-fluoro-N-[3-hydroxy-3-(thiophen-2-YL)propyl]benzamide
CID 71787817
2-(4-fluorophenyl)-N-(2-hydroxy-2-(4-(methylthio)phenyl)ethyl)acetamide
CID 71803787
N-(2-hydroxy-2-(4-(methylthio)phenyl)ethyl)-2-(trifluoromethyl)benzamide
CID 71803819
2-(2-chloro-6-fluorophenyl)-N-(2-hydroxy-2-(4-(methylthio)phenyl)ethyl)acetamide
CID 71803843
2-chloro-4-fluoro-N-({5-[hydroxy(phenyl)methyl]thiophen-2-yl}methyl)benzamide
CID 73167904
N-(2-(benzo[b]thiophen-3-yl)-2-hydroxyethyl)-2-chloro-6-fluorobenzamide
CID 91630833
2-chloro-N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]benzamide
CID 56764024
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
CID 70705386
N-[(S)-3-hydroxy-3-phenylpropyl]o-chlorobenzamide
CID 96568306
N-[(R)-2-hydroxy-2-[p-(methylthio)phenyl]ethyl]m-chlorobenzamide
CID 97416802

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide (CID 71803803) is 2-chloro-4-fluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide is CSc1ccc(C(O)CNC(=O)c2ccc(F)cc2Cl)cc1.
What is the InChIKey of 2-chloro-4-fluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide?
The InChIKey is PPQDANVJEKGOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2S/c1-22-12-5-2-10(3-6-12)15(20)9-19-16(21)13-7-4-11(18)8-14(13)17/h2-8,15,20H,9H2,1H3,(H,19,21).
What are the key properties of 2-chloro-4-fluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide?
2-chloro-4-fluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide has a molecular weight of 339.82 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide is sourced from PubChem (CID 71803803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).