2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)acetamide

C16H20BrFN2O2S — CID 86952784

IUPAC2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)acetamide
SMILESCC(C)N1CCC(NC(=O)CSCc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C16H20BrFN2O2S/c1-10(2)20-6-5-14(16(20)22)19-15(21)9-23-8-11-3-4-12(17)7-13(11)18/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H,19,21)
InChIKeyRPPDYTBLNIKARE-UHFFFAOYSA-N
MW403.32 g/mol
LogP2.95
Rot. Bonds6

About 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)acetamide

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)acetamide (PubChem CID 86952784) has the molecular formula C16H20BrFN2O2S and a molecular weight of 403.32 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)acetamide
PubChem CID86952784
Molecular FormulaC16H20BrFN2O2S
Molecular Weight403.32 g/mol
Exact Mass402.04
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)acetamide
SMILESCC(C)N1CCC(NC(=O)CSCc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C16H20BrFN2O2S/c1-10(2)20-6-5-14(16(20)22)19-15(21)9-23-8-11-3-4-12(17)7-13(11)18/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H,19,21)
InChIKeyRPPDYTBLNIKARE-UHFFFAOYSA-N
XLogP2.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide
CID 86937510
N-(4-acetamidophenyl)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]acetamide
CID 134016970
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 134016972
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 113218288
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 134016978
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120947260
4-[(4-bromo-2-fluorophenyl)methylsulfanyl]butan-2-amine
CID 66233280
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 134016984
(3R)-3-(2,6-difluoroanilino)-1-propan-2-ylpyrrolidin-2-one
CID 124511774
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 46799772
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid
CID 43385171
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 105354066

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)acetamide?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)acetamide (CID 86952784) is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)acetamide.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)acetamide?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)acetamide is CC(C)N1CCC(NC(=O)CSCc2ccc(Br)cc2F)C1=O.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)acetamide?
The InChIKey is RPPDYTBLNIKARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN2O2S/c1-10(2)20-6-5-14(16(20)22)19-15(21)9-23-8-11-3-4-12(17)7-13(11)18/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H,19,21).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)acetamide?
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)acetamide has a molecular weight of 403.32 g/mol, XLogP of 2.95, 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-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)acetamide is sourced from PubChem (CID 86952784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).