2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide

C16H14BrClFNO2S — CID 46799772

IUPAC2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSCc1ccc(Br)cc1F
InChIInChI=1S/C16H14BrClFNO2S/c1-22-15-5-4-12(18)7-14(15)20-16(21)9-23-8-10-2-3-11(17)6-13(10)19/h2-7H,8-9H2,1H3,(H,20,21)
InChIKeyMFRUDDAYTLYEGC-UHFFFAOYSA-N
MW418.72 g/mol
LogP5.12
Rot. Bonds6

About 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide (PubChem CID 46799772) has the molecular formula C16H14BrClFNO2S and a molecular weight of 418.72 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
PubChem CID46799772
Molecular FormulaC16H14BrClFNO2S
Molecular Weight418.72 g/mol
Exact Mass416.96
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSCc1ccc(Br)cc1F
InChIInChI=1S/C16H14BrClFNO2S/c1-22-15-5-4-12(18)7-14(15)20-16(21)9-23-8-10-2-3-11(17)6-13(10)19/h2-7H,8-9H2,1H3,(H,20,21)
InChIKeyMFRUDDAYTLYEGC-UHFFFAOYSA-N
XLogP5.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.72
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[5-chloro-2-(3-methoxyphenoxy)phenyl]acetamide
CID 100655365
4-bromo-N-(5-chloro-2-methoxyphenyl)-2-fluorobenzamide
CID 26688337
N-(5-bromo-2-methoxyphenyl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 55905900
1-(4-bromo-2-ethylphenyl)-3-(5-chloro-2-methoxyphenyl)urea
CID 2211517
2-(3-aminopropylsulfanyl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 66217565
N-(4-acetamidophenyl)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]acetamide
CID 134016970
N-(5-chloro-2-methoxyphenyl)-2-(2,3-dihydroxypropylsulfanyl)acetamide
CID 79682314
3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64914076
N-(5-chloro-2-methoxyphenyl)-2-[2-(diethylamino)-2-oxoethyl]sulfanylacetamide
CID 112762838
N-(4-bromophenyl)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide
CID 8965927
2-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]acetyl]amino]benzamide
CID 8969240
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 100556342

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide (CID 46799772) is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide is COc1ccc(Cl)cc1NC(=O)CSCc1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The InChIKey is MFRUDDAYTLYEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClFNO2S/c1-22-15-5-4-12(18)7-14(15)20-16(21)9-23-8-10-2-3-11(17)6-13(10)19/h2-7H,8-9H2,1H3,(H,20,21).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide has a molecular weight of 418.72 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide is sourced from PubChem (CID 46799772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).