2-chloro-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide

C12H15ClFNO2S — CID 71787187

IUPAC2-chloro-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
SMILESCSCC(C)(O)CNC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H15ClFNO2S/c1-12(17,7-18-2)6-15-11(16)9-4-3-8(14)5-10(9)13/h3-5,17H,6-7H2,1-2H3,(H,15,16)
InChIKeyYGTUYUUXMUWJRK-UHFFFAOYSA-N
MW291.77 g/mol
LogP2.32
Rot. Bonds5

About 2-chloro-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide

2-chloro-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide (PubChem CID 71787187) has the molecular formula C12H15ClFNO2S and a molecular weight of 291.77 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
PubChem CID71787187
Molecular FormulaC12H15ClFNO2S
Molecular Weight291.77 g/mol
Exact Mass291.05
IUPAC Name2-chloro-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
SMILESCSCC(C)(O)CNC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H15ClFNO2S/c1-12(17,7-18-2)6-15-11(16)9-4-3-8(14)5-10(9)13/h3-5,17H,6-7H2,1-2H3,(H,15,16)
InChIKeyYGTUYUUXMUWJRK-UHFFFAOYSA-N
XLogP2.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.77
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide (CID 71787187) is 2-chloro-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide is CSCC(C)(O)CNC(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide?
The InChIKey is YGTUYUUXMUWJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2S/c1-12(17,7-18-2)6-15-11(16)9-4-3-8(14)5-10(9)13/h3-5,17H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-chloro-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide?
2-chloro-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide has a molecular weight of 291.77 g/mol, XLogP of 2.32, 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-methyl-3-methylsulfanylpropyl)benzamide is sourced from PubChem (CID 71787187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).