2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide

C17H16BrF2NOS — CID 134016984

IUPAC2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Br)cc1F
InChIInChI=1S/C17H16BrF2NOS/c1-21(9-12-2-6-15(19)7-3-12)17(22)11-23-10-13-4-5-14(18)8-16(13)20/h2-8H,9-11H2,1H3
InChIKeyHZMYVJLEILTDFT-UHFFFAOYSA-N
MW400.29 g/mol
LogP4.62
Rot. Bonds6

About 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide (PubChem CID 134016984) has the molecular formula C17H16BrF2NOS and a molecular weight of 400.29 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
PubChem CID134016984
Molecular FormulaC17H16BrF2NOS
Molecular Weight400.29 g/mol
Exact Mass399.01
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Br)cc1F
InChIInChI=1S/C17H16BrF2NOS/c1-21(9-12-2-6-15(19)7-3-12)17(22)11-23-10-13-4-5-14(18)8-16(13)20/h2-8H,9-11H2,1H3
InChIKeyHZMYVJLEILTDFT-UHFFFAOYSA-N
XLogP4.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 134016978
3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
CID 112792574
N-(4-acetamidophenyl)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]acetamide
CID 134016970
3-(4-bromophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
CID 55997454
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 113218288
2-(3-bromo-4-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylacetamide
CID 55885893
N-[(4-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82132454
3-amino-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
CID 39242618
5-bromo-N-[(4-fluorophenyl)methyl]-2-iodo-N-methylbenzamide
CID 103600097
2-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 78771203
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid
CID 43385171
N-[(4-fluorophenyl)methyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-N-methylacetamide
CID 97068861

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide (CID 134016984) is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide is CN(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The InChIKey is HZMYVJLEILTDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2NOS/c1-21(9-12-2-6-15(19)7-3-12)17(22)11-23-10-13-4-5-14(18)8-16(13)20/h2-8H,9-11H2,1H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide has a molecular weight of 400.29 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 134016984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).