2-[(4-bromophenyl)methylsulfanyl]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide

C18H20BrNO2S — CID 112827066

IUPAC2-[(4-bromophenyl)methylsulfanyl]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide
SMILESCOCc1cccc(CNC(=O)CSCc2ccc(Br)cc2)c1
InChIInChI=1S/C18H20BrNO2S/c1-22-11-16-4-2-3-15(9-16)10-20-18(21)13-23-12-14-5-7-17(19)8-6-14/h2-9H,10-13H2,1H3,(H,20,21)
InChIKeyRSFFYGKBUNGUCW-UHFFFAOYSA-N
MW394.33 g/mol
LogP4.15
Rot. Bonds8

About 2-[(4-bromophenyl)methylsulfanyl]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide

2-[(4-bromophenyl)methylsulfanyl]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide (PubChem CID 112827066) has the molecular formula C18H20BrNO2S and a molecular weight of 394.33 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide
PubChem CID112827066
Molecular FormulaC18H20BrNO2S
Molecular Weight394.33 g/mol
Exact Mass393.04
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide
SMILESCOCc1cccc(CNC(=O)CSCc2ccc(Br)cc2)c1
InChIInChI=1S/C18H20BrNO2S/c1-22-11-16-4-2-3-15(9-16)10-20-18(21)13-23-12-14-5-7-17(19)8-6-14/h2-9H,10-13H2,1H3,(H,20,21)
InChIKeyRSFFYGKBUNGUCW-UHFFFAOYSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28633274
N-[[3-(methoxymethyl)phenyl]methyl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetamide
CID 86990955
3-amino-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 61004060
5-[[3-(methoxymethyl)phenyl]methylamino]-5-oxopentanoic acid
CID 54896405
2,5-dibromo-N-[[3-(methoxymethyl)phenyl]methyl]benzamide
CID 114371778
4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid
CID 54896358
2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2972921
2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(methoxymethyl)phenyl]acetamide
CID 33288226
2-(2-methoxyethylamino)-N-[[3-(methoxymethyl)phenyl]methyl]acetamide
CID 79282648
N-[(3-methoxyphenyl)methyl]-2-(naphthalen-2-ylmethylsulfanyl)acetamide
CID 112769045
2-[(3-chlorophenyl)methylsulfanyl]-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 32601859
(1R)-2,2-dichloro-N-[[3-(methoxymethyl)phenyl]methyl]-1-methylcyclopropane-1-carboxamide
CID 51727918

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide (CID 112827066) is 2-[(4-bromophenyl)methylsulfanyl]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide is COCc1cccc(CNC(=O)CSCc2ccc(Br)cc2)c1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide?
The InChIKey is RSFFYGKBUNGUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2S/c1-22-11-16-4-2-3-15(9-16)10-20-18(21)13-23-12-14-5-7-17(19)8-6-14/h2-9H,10-13H2,1H3,(H,20,21).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide?
2-[(4-bromophenyl)methylsulfanyl]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide has a molecular weight of 394.33 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 112827066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).