2-[(4-bromophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide

C18H20BrNO2S — CID 4885088

IUPAC2-[(4-bromophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)SCc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H20BrNO2S/c1-13(23-12-15-3-7-16(19)8-4-15)18(21)20-11-14-5-9-17(22-2)10-6-14/h3-10,13H,11-12H2,1-2H3,(H,20,21)
InChIKeyMEOZURPHNSGXCB-UHFFFAOYSA-N
MW394.33 g/mol
LogP4.40
Rot. Bonds7

About 2-[(4-bromophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide

2-[(4-bromophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 4885088) has the molecular formula C18H20BrNO2S and a molecular weight of 394.33 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID4885088
Molecular FormulaC18H20BrNO2S
Molecular Weight394.33 g/mol
Exact Mass393.04
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)SCc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H20BrNO2S/c1-13(23-12-15-3-7-16(19)8-4-15)18(21)20-11-14-5-9-17(22-2)10-6-14/h3-10,13H,11-12H2,1-2H3,(H,20,21)
InChIKeyMEOZURPHNSGXCB-UHFFFAOYSA-N
XLogP4.40
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 ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylacetate
CID 8604589
[(1R)-1-(4-bromophenyl)propyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium
CID 8643309
(2S)-2-hydroxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 175748311
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 6543556
N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 2897100
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]propanamide
CID 22690461
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 110006995
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 9063465
2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 42919132
(2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 8907417
(2S)-N-[(4-methoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 2085992
(2R)-N-[(4-methoxyphenyl)methyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanamide
CID 7468528

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide (CID 4885088) is 2-[(4-bromophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)C(C)SCc2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is MEOZURPHNSGXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2S/c1-13(23-12-15-3-7-16(19)8-4-15)18(21)20-11-14-5-9-17(22-2)10-6-14/h3-10,13H,11-12H2,1-2H3,(H,20,21).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide?
2-[(4-bromophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 394.33 g/mol, XLogP of 4.40, 7 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-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 4885088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).