2-[(3,4-dichlorophenyl)methylsulfanyl]-N-heptylacetamide

C16H23Cl2NOS — CID 17309862

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]-N-heptylacetamide
SMILESCCCCCCCNC(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H23Cl2NOS/c1-2-3-4-5-6-9-19-16(20)12-21-11-13-7-8-14(17)15(18)10-13/h7-8,10H,2-6,9,11-12H2,1H3,(H,19,20)
InChIKeyLFHMNCWAGCKCGN-UHFFFAOYSA-N
MW348.34 g/mol
LogP5.31
Rot. Bonds10

About 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-heptylacetamide

2-[(3,4-dichlorophenyl)methylsulfanyl]-N-heptylacetamide (PubChem CID 17309862) has the molecular formula C16H23Cl2NOS and a molecular weight of 348.34 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-heptylacetamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]-N-heptylacetamide
PubChem CID17309862
Molecular FormulaC16H23Cl2NOS
Molecular Weight348.34 g/mol
Exact Mass347.09
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]-N-heptylacetamide
SMILESCCCCCCCNC(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H23Cl2NOS/c1-2-3-4-5-6-9-19-16(20)12-21-11-13-7-8-14(17)15(18)10-13/h7-8,10H,2-6,9,11-12H2,1H3,(H,19,20)
InChIKeyLFHMNCWAGCKCGN-UHFFFAOYSA-N
XLogP5.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.34
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 92680272
N-[3-(azepan-1-yl)propyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 99951347
N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide
CID 17310014
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132735262
2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 9301227
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(3,4-dichlorophenyl)methylsulfanyl]acetate
CID 7362948
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40603897
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 34501172
2-[(3-chlorophenyl)methylsulfanyl]-N-(6-hydroxyhexyl)acetamide
CID 103918794
2-[(3-bromophenyl)methylsulfanyl]-N-butylacetamide
CID 84603000
N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 132729873
(2S)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 100578579

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-heptylacetamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-heptylacetamide (CID 17309862) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-heptylacetamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-heptylacetamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-heptylacetamide is CCCCCCCNC(=O)CSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-heptylacetamide?
The InChIKey is LFHMNCWAGCKCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2NOS/c1-2-3-4-5-6-9-19-16(20)12-21-11-13-7-8-14(17)15(18)10-13/h7-8,10H,2-6,9,11-12H2,1H3,(H,19,20).
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-heptylacetamide?
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-heptylacetamide has a molecular weight of 348.34 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-heptylacetamide is sourced from PubChem (CID 17309862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).