4-bromo-N-[(4-methoxyphenyl)methyl]-2-(methylsulfanylmethyl)benzamide

C17H18BrNO2S — CID 138574517

IUPAC4-bromo-N-[(4-methoxyphenyl)methyl]-2-(methylsulfanylmethyl)benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(Br)cc2CSC)cc1
InChIInChI=1S/C17H18BrNO2S/c1-21-15-6-3-12(4-7-15)10-19-17(20)16-8-5-14(18)9-13(16)11-22-2/h3-9H,10-11H2,1-2H3,(H,19,20)
InChIKeyVRGLQGXHWJIBMR-UHFFFAOYSA-N
MW380.31 g/mol
LogP4.25
Rot. Bonds6

About 4-bromo-N-[(4-methoxyphenyl)methyl]-2-(methylsulfanylmethyl)benzamide

4-bromo-N-[(4-methoxyphenyl)methyl]-2-(methylsulfanylmethyl)benzamide (PubChem CID 138574517) has the molecular formula C17H18BrNO2S and a molecular weight of 380.31 g/mol. Its IUPAC name is 4-bromo-N-[(4-methoxyphenyl)methyl]-2-(methylsulfanylmethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[(4-methoxyphenyl)methyl]-2-(methylsulfanylmethyl)benzamide
PubChem CID138574517
Molecular FormulaC17H18BrNO2S
Molecular Weight380.31 g/mol
Exact Mass379.02
IUPAC Name4-bromo-N-[(4-methoxyphenyl)methyl]-2-(methylsulfanylmethyl)benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(Br)cc2CSC)cc1
InChIInChI=1S/C17H18BrNO2S/c1-21-15-6-3-12(4-7-15)10-19-17(20)16-8-5-14(18)9-13(16)11-22-2/h3-9H,10-11H2,1-2H3,(H,19,20)
InChIKeyVRGLQGXHWJIBMR-UHFFFAOYSA-N
XLogP4.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-ethoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 17230351
5-bromo-2-butoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 17230348
2-chloro-4-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 110763493
2-bromo-N-[(4-methoxyphenyl)methyl]-5-sulfanylbenzamide
CID 107020380
2,4-dichloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 779696
N-benzyl-4-bromo-2-methoxybenzamide
CID 22346886
2,4-dibromo-N-[(3-methoxyphenyl)methyl]benzamide
CID 103882071
4-bromo-2-[(4-methoxyphenyl)methyl]benzamide
CID 68508127
3-bromo-2-chloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 103975255
2-bromo-N-[[4-(chloromethyl)phenyl]methyl]-5-methoxybenzamide
CID 107233398
2-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
CID 30691396
2-[(4-bromophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 4885088

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-methoxyphenyl)methyl]-2-(methylsulfanylmethyl)benzamide?
The IUPAC name of 4-bromo-N-[(4-methoxyphenyl)methyl]-2-(methylsulfanylmethyl)benzamide (CID 138574517) is 4-bromo-N-[(4-methoxyphenyl)methyl]-2-(methylsulfanylmethyl)benzamide.
What is the SMILES notation for 4-bromo-N-[(4-methoxyphenyl)methyl]-2-(methylsulfanylmethyl)benzamide?
The canonical SMILES for 4-bromo-N-[(4-methoxyphenyl)methyl]-2-(methylsulfanylmethyl)benzamide is COc1ccc(CNC(=O)c2ccc(Br)cc2CSC)cc1.
What is the InChIKey of 4-bromo-N-[(4-methoxyphenyl)methyl]-2-(methylsulfanylmethyl)benzamide?
The InChIKey is VRGLQGXHWJIBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2S/c1-21-15-6-3-12(4-7-15)10-19-17(20)16-8-5-14(18)9-13(16)11-22-2/h3-9H,10-11H2,1-2H3,(H,19,20).
What are the key properties of 4-bromo-N-[(4-methoxyphenyl)methyl]-2-(methylsulfanylmethyl)benzamide?
4-bromo-N-[(4-methoxyphenyl)methyl]-2-(methylsulfanylmethyl)benzamide has a molecular weight of 380.31 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-methoxyphenyl)methyl]-2-(methylsulfanylmethyl)benzamide is sourced from PubChem (CID 138574517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).