2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide

C21H24BrFN2O2S — CID 132615100

IUPAC2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1F
InChIInChI=1S/C21H24BrFN2O2S/c1-3-24-21(27)15(2)25(12-16-8-10-18(22)11-9-16)20(26)14-28-13-17-6-4-5-7-19(17)23/h4-11,15H,3,12-14H2,1-2H3,(H,24,27)
InChIKeyNEKNWYRUJGVFHS-UHFFFAOYSA-N
MW467.40 g/mol
LogP4.37
Rot. Bonds9

About 2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide

2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide (PubChem CID 132615100) has the molecular formula C21H24BrFN2O2S and a molecular weight of 467.40 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
PubChem CID132615100
Molecular FormulaC21H24BrFN2O2S
Molecular Weight467.40 g/mol
Exact Mass466.07
IUPAC Name2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1F
InChIInChI=1S/C21H24BrFN2O2S/c1-3-24-21(27)15(2)25(12-16-8-10-18(22)11-9-16)20(26)14-28-13-17-6-4-5-7-19(17)23/h4-11,15H,3,12-14H2,1-2H3,(H,24,27)
InChIKeyNEKNWYRUJGVFHS-UHFFFAOYSA-N
XLogP4.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132612721
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132616961
2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 133175551
N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132717132
N-ethyl-2-[(2-fluorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132763685
(2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 100571809
(2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 100572677
(2S)-2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100679895
(2R)-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100669069
2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 133152084
2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
CID 132616673
N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132662707

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide (CID 132615100) is 2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1F.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide?
The InChIKey is NEKNWYRUJGVFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN2O2S/c1-3-24-21(27)15(2)25(12-16-8-10-18(22)11-9-16)20(26)14-28-13-17-6-4-5-7-19(17)23/h4-11,15H,3,12-14H2,1-2H3,(H,24,27).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide?
2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide has a molecular weight of 467.40 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132615100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).