3-(4-bromophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]propanamide

C18H20BrNO2S — CID 55998004

IUPAC3-(4-bromophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
SMILESCOCc1ccccc1CNC(=O)CCSc1ccc(Br)cc1
InChIInChI=1S/C18H20BrNO2S/c1-22-13-15-5-3-2-4-14(15)12-20-18(21)10-11-23-17-8-6-16(19)7-9-17/h2-9H,10-13H2,1H3,(H,20,21)
InChIKeyWIRJUTXYPZJDMZ-UHFFFAOYSA-N
MW394.33 g/mol
LogP4.39
Rot. Bonds8

About 3-(4-bromophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]propanamide

3-(4-bromophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]propanamide (PubChem CID 55998004) has the molecular formula C18H20BrNO2S and a molecular weight of 394.33 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
PubChem CID55998004
Molecular FormulaC18H20BrNO2S
Molecular Weight394.33 g/mol
Exact Mass393.04
IUPAC Name3-(4-bromophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
SMILESCOCc1ccccc1CNC(=O)CCSc1ccc(Br)cc1
InChIInChI=1S/C18H20BrNO2S/c1-22-13-15-5-3-2-4-14(15)12-20-18(21)10-11-23-17-8-6-16(19)7-9-17/h2-9H,10-13H2,1H3,(H,20,21)
InChIKeyWIRJUTXYPZJDMZ-UHFFFAOYSA-N
XLogP4.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluorophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 33066011
2-methoxy-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 60737939
2-(4-ethoxyphenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 32603483
1-[[2-(methoxymethyl)phenyl]methyl]-3-(3-phenylsulfanylpropyl)urea
CID 33389163
7-amino-N-[[2-(methoxymethyl)phenyl]methyl]heptanamide
CID 60924992
N-benzyl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325047
N-[[2-(methoxymethyl)phenyl]methyl]-4-(2-methylphenoxy)butanamide
CID 32606836
3-(4-methoxyphenyl)sulfanyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 34566091
N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 55745595
3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
CID 110902902
3-(4-bromophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 18369006
N-[[2-(hydroxymethyl)phenyl]methyl]-3-methoxypropanamide
CID 110924169

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]propanamide (CID 55998004) is 3-(4-bromophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]propanamide is COCc1ccccc1CNC(=O)CCSc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]propanamide?
The InChIKey is WIRJUTXYPZJDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2S/c1-22-13-15-5-3-2-4-14(15)12-20-18(21)10-11-23-17-8-6-16(19)7-9-17/h2-9H,10-13H2,1H3,(H,20,21).
What are the key properties of 3-(4-bromophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]propanamide?
3-(4-bromophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]propanamide has a molecular weight of 394.33 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 55998004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).