N-[3-bromo-2-(methoxymethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide

C18H20BrNO2S — CID 86933876

IUPACN-[3-bromo-2-(methoxymethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide
SMILESCOCc1c(Br)cccc1NC(=O)C(C)CSc1ccccc1
InChIInChI=1S/C18H20BrNO2S/c1-13(12-23-14-7-4-3-5-8-14)18(21)20-17-10-6-9-16(19)15(17)11-22-2/h3-10,13H,11-12H2,1-2H3,(H,20,21)
InChIKeyYMXQDYUNNJPOEN-UHFFFAOYSA-N
MW394.33 g/mol
LogP4.96
Rot. Bonds7

About N-[3-bromo-2-(methoxymethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide

N-[3-bromo-2-(methoxymethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide (PubChem CID 86933876) has the molecular formula C18H20BrNO2S and a molecular weight of 394.33 g/mol. Its IUPAC name is N-[3-bromo-2-(methoxymethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[3-bromo-2-(methoxymethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide
PubChem CID86933876
Molecular FormulaC18H20BrNO2S
Molecular Weight394.33 g/mol
Exact Mass393.04
IUPAC NameN-[3-bromo-2-(methoxymethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide
SMILESCOCc1c(Br)cccc1NC(=O)C(C)CSc1ccccc1
InChIInChI=1S/C18H20BrNO2S/c1-13(12-23-14-7-4-3-5-8-14)18(21)20-17-10-6-9-16(19)15(17)11-22-2/h3-10,13H,11-12H2,1-2H3,(H,20,21)
InChIKeyYMXQDYUNNJPOEN-UHFFFAOYSA-N
XLogP4.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]-4-methylpentanamide
CID 104903215
2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]-3-methoxypropanamide
CID 81089050
N-[3-bromo-2-(methoxymethyl)phenyl]-3-oxobutanamide
CID 61215647
2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]butanediamide
CID 61167372
2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]-4-methoxybutanamide
CID 62473419
N-[3-bromo-2-(methoxymethyl)phenyl]-2,2,2-trifluoroacetamide
CID 63374766
3-bromo-2-(methoxymethyl)-N-(2-phenylpropyl)aniline
CID 63452270
methyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate
CID 86933350
2-[3-bromo-2-(methoxymethyl)anilino]-N-prop-2-ynylpropanamide
CID 61168555
methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate
CID 113292588
N-[3-bromo-2-(methoxymethyl)phenyl]-4-iodobenzamide
CID 61400591
N-(2-fluoro-5-methylphenyl)-2-methyl-3-phenylsulfanylpropanamide
CID 86933371

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-2-(methoxymethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide?
The IUPAC name of N-[3-bromo-2-(methoxymethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide (CID 86933876) is N-[3-bromo-2-(methoxymethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[3-bromo-2-(methoxymethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[3-bromo-2-(methoxymethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide is COCc1c(Br)cccc1NC(=O)C(C)CSc1ccccc1.
What is the InChIKey of N-[3-bromo-2-(methoxymethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide?
The InChIKey is YMXQDYUNNJPOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2S/c1-13(12-23-14-7-4-3-5-8-14)18(21)20-17-10-6-9-16(19)15(17)11-22-2/h3-10,13H,11-12H2,1-2H3,(H,20,21).
What are the key properties of N-[3-bromo-2-(methoxymethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide?
N-[3-bromo-2-(methoxymethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide has a molecular weight of 394.33 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-2-(methoxymethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide is sourced from PubChem (CID 86933876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).