4-(4-chlorophenoxy)-N-(2-ethylsulfanylphenyl)butanamide

C18H20ClNO2S — CID 46778135

IUPAC4-(4-chlorophenoxy)-N-(2-ethylsulfanylphenyl)butanamide
SMILESCCSc1ccccc1NC(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO2S/c1-2-23-17-7-4-3-6-16(17)20-18(21)8-5-13-22-15-11-9-14(19)10-12-15/h3-4,6-7,9-12H,2,5,8,13H2,1H3,(H,20,21)
InChIKeyJIILOZLGBDFEOP-UHFFFAOYSA-N
MW349.88 g/mol
LogP5.25
Rot. Bonds8

About 4-(4-chlorophenoxy)-N-(2-ethylsulfanylphenyl)butanamide

4-(4-chlorophenoxy)-N-(2-ethylsulfanylphenyl)butanamide (PubChem CID 46778135) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-(2-ethylsulfanylphenyl)butanamide.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-(2-ethylsulfanylphenyl)butanamide
PubChem CID46778135
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Name4-(4-chlorophenoxy)-N-(2-ethylsulfanylphenyl)butanamide
SMILESCCSc1ccccc1NC(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO2S/c1-2-23-17-7-4-3-6-16(17)20-18(21)8-5-13-22-15-11-9-14(19)10-12-15/h3-4,6-7,9-12H,2,5,8,13H2,1H3,(H,20,21)
InChIKeyJIILOZLGBDFEOP-UHFFFAOYSA-N
XLogP5.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.88
LogP ≤ 55.25
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

N-butyl-2-[4-(4-chlorophenoxy)butanoylamino]benzamide
CID 21367326
N-[2-(difluoromethylsulfanyl)phenyl]-4-phenoxybutanamide
CID 112766444
N-(2,4-dichlorophenyl)-4-(4-ethylphenoxy)butanamide
CID 19176294
4-(4-ethoxyphenoxy)-N-(2-methylphenyl)butanamide
CID 7946732
4-(4-chlorophenoxy)-N-(2,6-dimethylphenyl)butanamide
CID 7790413
ethyl 4-(2-ethylsulfanylanilino)-4-oxobutanoate
CID 61061323
N-(2-amino-5-chlorophenyl)-4-phenoxybutanamide
CID 28515757
N-(2-aminophenyl)-4-(4-methylphenoxy)butanamide
CID 18071037
N-(5-chloro-2-fluorophenyl)-4-(4-fluorophenoxy)butanamide
CID 46535270
3-(4-fluorophenoxy)-N-(2-methylsulfanylphenyl)propanamide
CID 31891666
4-(4-bromophenoxy)-N-(2-chlorophenyl)butanamide
CID 3674961
N-[2-(3-aminopropanoylamino)phenyl]-4-phenoxybutanamide
CID 82034361

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-(2-ethylsulfanylphenyl)butanamide?
The IUPAC name of 4-(4-chlorophenoxy)-N-(2-ethylsulfanylphenyl)butanamide (CID 46778135) is 4-(4-chlorophenoxy)-N-(2-ethylsulfanylphenyl)butanamide.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-(2-ethylsulfanylphenyl)butanamide?
The canonical SMILES for 4-(4-chlorophenoxy)-N-(2-ethylsulfanylphenyl)butanamide is CCSc1ccccc1NC(=O)CCCOc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenoxy)-N-(2-ethylsulfanylphenyl)butanamide?
The InChIKey is JIILOZLGBDFEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2S/c1-2-23-17-7-4-3-6-16(17)20-18(21)8-5-13-22-15-11-9-14(19)10-12-15/h3-4,6-7,9-12H,2,5,8,13H2,1H3,(H,20,21).
What are the key properties of 4-(4-chlorophenoxy)-N-(2-ethylsulfanylphenyl)butanamide?
4-(4-chlorophenoxy)-N-(2-ethylsulfanylphenyl)butanamide has a molecular weight of 349.88 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-N-(2-ethylsulfanylphenyl)butanamide is sourced from PubChem (CID 46778135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).