3-[(2-chlorophenyl)methylsulfanyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide

C20H24ClNO3S — CID 4988113

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide
SMILESCCOc1ccc(CNC(=O)CCSCc2ccccc2Cl)cc1OC
InChIInChI=1S/C20H24ClNO3S/c1-3-25-18-9-8-15(12-19(18)24-2)13-22-20(23)10-11-26-14-16-6-4-5-7-17(16)21/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,23)
InChIKeyWVTAWGFHNQWGPM-UHFFFAOYSA-N
MW393.94 g/mol
LogP4.69
Rot. Bonds10

About 3-[(2-chlorophenyl)methylsulfanyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide

3-[(2-chlorophenyl)methylsulfanyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide (PubChem CID 4988113) has the molecular formula C20H24ClNO3S and a molecular weight of 393.94 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide
PubChem CID4988113
Molecular FormulaC20H24ClNO3S
Molecular Weight393.94 g/mol
Exact Mass393.12
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide
SMILESCCOc1ccc(CNC(=O)CCSCc2ccccc2Cl)cc1OC
InChIInChI=1S/C20H24ClNO3S/c1-3-25-18-9-8-15(12-19(18)24-2)13-22-20(23)10-11-26-14-16-6-4-5-7-17(16)21/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,23)
InChIKeyWVTAWGFHNQWGPM-UHFFFAOYSA-N
XLogP4.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide
CID 4083010
2-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9242490
N-[(2-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methylamino]propanamide
CID 109021346
3-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide
CID 46478795
3-(3,4-dimethoxyphenyl)-N-[(2-ethoxyphenyl)methyl]propanamide
CID 43908307
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 55659713
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-cyanoacetamide
CID 20994358
2-(3,4-dichlorophenoxy)-N-[(4-ethoxy-3-methoxyphenyl)methyl]acetamide
CID 55660605
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
3-amino-N-[(3-chloro-4-ethoxyphenyl)methyl]propanamide
CID 98784594
2-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 111883005
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 86950662

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide (CID 4988113) is 3-[(2-chlorophenyl)methylsulfanyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide is CCOc1ccc(CNC(=O)CCSCc2ccccc2Cl)cc1OC.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide?
The InChIKey is WVTAWGFHNQWGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO3S/c1-3-25-18-9-8-15(12-19(18)24-2)13-22-20(23)10-11-26-14-16-6-4-5-7-17(16)21/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,23).
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide?
3-[(2-chlorophenyl)methylsulfanyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide has a molecular weight of 393.94 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 4988113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).