2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide

C18H19ClFNOS — CID 100523985

IUPAC2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSCc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C18H19ClFNOS/c1-12(2)13-4-7-16(8-5-13)21-18(22)11-23-10-14-3-6-15(19)9-17(14)20/h3-9,12H,10-11H2,1-2H3,(H,21,22)
InChIKeyIQUUIVFJSRYQFG-UHFFFAOYSA-N
MW351.87 g/mol
LogP5.47
Rot. Bonds6

About 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide

2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 100523985) has the molecular formula C18H19ClFNOS and a molecular weight of 351.87 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID100523985
Molecular FormulaC18H19ClFNOS
Molecular Weight351.87 g/mol
Exact Mass351.09
IUPAC Name2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSCc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C18H19ClFNOS/c1-12(2)13-4-7-16(8-5-13)21-18(22)11-23-10-14-3-6-15(19)9-17(14)20/h3-9,12H,10-11H2,1-2H3,(H,21,22)
InChIKeyIQUUIVFJSRYQFG-UHFFFAOYSA-N
XLogP5.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.87
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 99824628
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 99824637
2-[(2-methylphenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 875299
N-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide
CID 99824619
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 100719936
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 100655140
ethyl 2-chloro-4-[[2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 100724822
N-(4-acetamidophenyl)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]acetamide
CID 134016970
2-(2-hydroxyethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide
CID 43392397
2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 2079358
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 100501688
2-[(3-chlorophenyl)methylsulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 18269298

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 100523985) is 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CSCc2ccc(Cl)cc2F)cc1.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is IQUUIVFJSRYQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNOS/c1-12(2)13-4-7-16(8-5-13)21-18(22)11-23-10-14-3-6-15(19)9-17(14)20/h3-9,12H,10-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 351.87 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 100523985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).