2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide

C17H19NO2S — CID 19904478

IUPAC2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
SMILESCOc1ccc(NC(=O)C(CS)Cc2ccccc2)cc1
InChIInChI=1S/C17H19NO2S/c1-20-16-9-7-15(8-10-16)18-17(19)14(12-21)11-13-5-3-2-4-6-13/h2-10,14,21H,11-12H2,1H3,(H,18,19)
InChIKeyIYAMXZCABOXLJS-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.42
Rot. Bonds6

About 2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide

2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide (PubChem CID 19904478) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
PubChem CID19904478
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
SMILESCOc1ccc(NC(=O)C(CS)Cc2ccccc2)cc1
InChIInChI=1S/C17H19NO2S/c1-20-16-9-7-15(8-10-16)18-17(19)14(12-21)11-13-5-3-2-4-6-13/h2-10,14,21H,11-12H2,1H3,(H,18,19)
InChIKeyIYAMXZCABOXLJS-UHFFFAOYSA-N
XLogP3.42
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
CID 6936206
4-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate
CID 91928788
4-[(2-benzyl-3-sulfanylpropanoyl)amino]benzamide
CID 19842346
4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 4248992
(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid
CID 88752303
2-benzyl-N-(4-pyridin-2-ylphenyl)-3-sulfanylpropanamide
CID 87951837
2-benzyl-3-sulfanyl-N-(4-thiophen-2-ylphenyl)propanamide
CID 87951619
(2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 10364791
2-cyano-3-(4-methoxyphenyl)-N-phenylpropanamide
CID 15168845
(2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid
CID 768545
2-[tert-butylsulfinyl(methyl)amino]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 78162985
4-anilino-3-benzyl-4-oxobutanoic acid
CID 2909283

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide?
The IUPAC name of 2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide (CID 19904478) is 2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide.
What is the SMILES notation for 2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide?
The canonical SMILES for 2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide is COc1ccc(NC(=O)C(CS)Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide?
The InChIKey is IYAMXZCABOXLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-20-16-9-7-15(8-10-16)18-17(19)14(12-21)11-13-5-3-2-4-6-13/h2-10,14,21H,11-12H2,1H3,(H,18,19).
What are the key properties of 2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide?
2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide has a molecular weight of 301.41 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide is sourced from PubChem (CID 19904478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).