N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide

C17H16Cl3NO2S — CID 2283224

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1Cl)NCCSCc1ccc(Cl)cc1
InChIInChI=1S/C17H16Cl3NO2S/c18-13-3-1-12(2-4-13)11-24-8-7-21-17(22)10-23-16-6-5-14(19)9-15(16)20/h1-6,9H,7-8,10-11H2,(H,21,22)
InChIKeyIIUHDSNPRBWYLK-UHFFFAOYSA-N
MW404.75 g/mol
LogP5.08
Rot. Bonds8

About N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide (PubChem CID 2283224) has the molecular formula C17H16Cl3NO2S and a molecular weight of 404.75 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide
PubChem CID2283224
Molecular FormulaC17H16Cl3NO2S
Molecular Weight404.75 g/mol
Exact Mass403.00
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1Cl)NCCSCc1ccc(Cl)cc1
InChIInChI=1S/C17H16Cl3NO2S/c18-13-3-1-12(2-4-13)11-24-8-7-21-17(22)10-23-16-6-5-14(19)9-15(16)20/h1-6,9H,7-8,10-11H2,(H,21,22)
InChIKeyIIUHDSNPRBWYLK-UHFFFAOYSA-N
XLogP5.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.75
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide
CID 7582593
N-(2-benzylsulfanylethyl)-2-(2-bromo-4-chlorophenoxy)acetamide
CID 7488647
3-(4-chlorophenyl)-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]propanamide
CID 108541625
2-(4-chlorophenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 2290637
N-(2-acetamidoethyl)-2-(2,4-dichlorophenoxy)acetamide
CID 7942051
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-cyanophenoxy)acetamide
CID 7582555
2-(2-chloro-4-fluorophenoxy)-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]acetamide
CID 18226871
2-(2,4-dichlorophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1101338
2-(2,4-dichlorophenoxy)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 99993663
2-(2,4-dichlorophenoxy)-N-octylacetamide
CID 4555196
N-(3-aminooxypropyl)-2-(2,4-dichlorophenoxy)acetamide
CID 39401573
N-[4-(3-aminopropylamino)butyl]-2-(2,4-dichlorophenoxy)acetamide
CID 14751497

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide (CID 2283224) is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide is O=C(COc1ccc(Cl)cc1Cl)NCCSCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide?
The InChIKey is IIUHDSNPRBWYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3NO2S/c18-13-3-1-12(2-4-13)11-24-8-7-21-17(22)10-23-16-6-5-14(19)9-15(16)20/h1-6,9H,7-8,10-11H2,(H,21,22).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide has a molecular weight of 404.75 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide is sourced from PubChem (CID 2283224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).