3-[(2-chlorophenyl)methylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide

C19H22ClNO3S — CID 4988116

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCSCc2ccccc2Cl)c(OC)c1
InChIInChI=1S/C19H22ClNO3S/c1-23-16-8-7-14(18(11-16)24-2)12-21-19(22)9-10-25-13-15-5-3-4-6-17(15)20/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,22)
InChIKeyHOIBKFNOLASAQA-UHFFFAOYSA-N
MW379.91 g/mol
LogP4.30
Rot. Bonds9

About 3-[(2-chlorophenyl)methylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide

3-[(2-chlorophenyl)methylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 4988116) has the molecular formula C19H22ClNO3S and a molecular weight of 379.91 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
PubChem CID4988116
Molecular FormulaC19H22ClNO3S
Molecular Weight379.91 g/mol
Exact Mass379.10
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCSCc2ccccc2Cl)c(OC)c1
InChIInChI=1S/C19H22ClNO3S/c1-23-16-8-7-14(18(11-16)24-2)12-21-19(22)9-10-25-13-15-5-3-4-6-17(15)20/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,22)
InChIKeyHOIBKFNOLASAQA-UHFFFAOYSA-N
XLogP4.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 54.30
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide (CID 4988116) is 3-[(2-chlorophenyl)methylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)CCSCc2ccccc2Cl)c(OC)c1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide?
The InChIKey is HOIBKFNOLASAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3S/c1-23-16-8-7-14(18(11-16)24-2)12-21-19(22)9-10-25-13-15-5-3-4-6-17(15)20/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,22).
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide?
3-[(2-chlorophenyl)methylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 379.91 g/mol, XLogP of 4.30, 9 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-[(2,4-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 4988116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).