N-[[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]methyl]-N-methylacetamide

C17H18BrNO2S — CID 23378737

IUPACN-[[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]methyl]-N-methylacetamide
SMILESCSc1ccc(Oc2ccc(Br)cc2CN(C)C(C)=O)cc1
InChIInChI=1S/C17H18BrNO2S/c1-12(20)19(2)11-13-10-14(18)4-9-17(13)21-15-5-7-16(22-3)8-6-15/h4-10H,11H2,1-3H3
InChIKeyFLPRNDBLYJICPA-UHFFFAOYSA-N
MW380.31 g/mol
LogP4.94
Rot. Bonds5

About N-[[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]methyl]-N-methylacetamide

N-[[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]methyl]-N-methylacetamide (PubChem CID 23378737) has the molecular formula C17H18BrNO2S and a molecular weight of 380.31 g/mol. Its IUPAC name is N-[[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]methyl]-N-methylacetamide
PubChem CID23378737
Molecular FormulaC17H18BrNO2S
Molecular Weight380.31 g/mol
Exact Mass379.02
IUPAC NameN-[[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]methyl]-N-methylacetamide
SMILESCSc1ccc(Oc2ccc(Br)cc2CN(C)C(C)=O)cc1
InChIInChI=1S/C17H18BrNO2S/c1-12(20)19(2)11-13-10-14(18)4-9-17(13)21-15-5-7-16(22-3)8-6-15/h4-10H,11H2,1-3H3
InChIKeyFLPRNDBLYJICPA-UHFFFAOYSA-N
XLogP4.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]methyl]-N-methylacetamide with MolForge

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Related Compounds

1-[5-bromo-2-[4-(trifluoromethoxy)phenoxy]phenyl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[5-methylsulfanyl-2-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine
CID 157410696
N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]sulfanylacetamide
CID 142087977
5-bromo-2-(4-methylsulfanylphenoxy)benzaldehyde;1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 161031207
S-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine
CID 143019197
N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;sulfuric acid
CID 11222497
2-[3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfanylphenoxy)anilino]ethanol
CID 23378669
N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;methanesulfonic acid
CID 11440104
4-(4-bromo-2-ethylphenoxy)aniline
CID 22688224
1-[3-fluoro-4-(4-methylsulfanylphenoxy)phenyl]ethanone
CID 63647834
1-[5-bromo-2-(4-bromophenoxy)phenyl]ethanone
CID 82966680
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2,2-trimethylpropanamide
CID 60628271
2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 60938044

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]methyl]-N-methylacetamide?
The IUPAC name of N-[[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]methyl]-N-methylacetamide (CID 23378737) is N-[[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]methyl]-N-methylacetamide is CSc1ccc(Oc2ccc(Br)cc2CN(C)C(C)=O)cc1.
What is the InChIKey of N-[[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]methyl]-N-methylacetamide?
The InChIKey is FLPRNDBLYJICPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2S/c1-12(20)19(2)11-13-10-14(18)4-9-17(13)21-15-5-7-16(22-3)8-6-15/h4-10H,11H2,1-3H3.
What are the key properties of N-[[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]methyl]-N-methylacetamide?
N-[[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]methyl]-N-methylacetamide has a molecular weight of 380.31 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 23378737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).