N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluorophenoxy)butanamide

C19H20Cl2FNO2S — CID 46772169

IUPACN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluorophenoxy)butanamide
SMILESCCC(Oc1ccc(F)cc1)C(=O)NCCSCc1c(Cl)cccc1Cl
InChIInChI=1S/C19H20Cl2FNO2S/c1-2-18(25-14-8-6-13(22)7-9-14)19(24)23-10-11-26-12-15-16(20)4-3-5-17(15)21/h3-9,18H,2,10-12H2,1H3,(H,23,24)
InChIKeyJYPQYJWTLJNAKQ-UHFFFAOYSA-N
MW416.35 g/mol
LogP5.34
Rot. Bonds9

About N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluorophenoxy)butanamide

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluorophenoxy)butanamide (PubChem CID 46772169) has the molecular formula C19H20Cl2FNO2S and a molecular weight of 416.35 g/mol. Its IUPAC name is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluorophenoxy)butanamide.

Molecular Properties

Compound NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluorophenoxy)butanamide
PubChem CID46772169
Molecular FormulaC19H20Cl2FNO2S
Molecular Weight416.35 g/mol
Exact Mass415.06
IUPAC NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluorophenoxy)butanamide
SMILESCCC(Oc1ccc(F)cc1)C(=O)NCCSCc1c(Cl)cccc1Cl
InChIInChI=1S/C19H20Cl2FNO2S/c1-2-18(25-14-8-6-13(22)7-9-14)19(24)23-10-11-26-12-15-16(20)4-3-5-17(15)21/h3-9,18H,2,10-12H2,1H3,(H,23,24)
InChIKeyJYPQYJWTLJNAKQ-UHFFFAOYSA-N
XLogP5.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 55.34
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

(2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
CID 9180836
(2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenoxy)butanamide
CID 9181230
(2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
CID 9173558
(2R)-2-(3-chlorophenoxy)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]butanamide
CID 92675597
(2R)-2-(4-fluorophenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 92671976
(2S)-N-(2-tert-butylsulfanylethyl)-2-(4-fluorophenoxy)butanamide
CID 38012795
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
CID 132652795
2-(4-chloro-3-methylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide
CID 132660227
N-(2-chlorophenyl)-2-(4-fluorophenoxy)butanamide
CID 46771035
(2S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide
CID 30380590
2-(4-chloro-3-methylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 132659532
(2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide
CID 92646274

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluorophenoxy)butanamide?
The IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluorophenoxy)butanamide (CID 46772169) is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluorophenoxy)butanamide.
What is the SMILES notation for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluorophenoxy)butanamide?
The canonical SMILES for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluorophenoxy)butanamide is CCC(Oc1ccc(F)cc1)C(=O)NCCSCc1c(Cl)cccc1Cl.
What is the InChIKey of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluorophenoxy)butanamide?
The InChIKey is JYPQYJWTLJNAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2FNO2S/c1-2-18(25-14-8-6-13(22)7-9-14)19(24)23-10-11-26-12-15-16(20)4-3-5-17(15)21/h3-9,18H,2,10-12H2,1H3,(H,23,24).
What are the key properties of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluorophenoxy)butanamide?
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluorophenoxy)butanamide has a molecular weight of 416.35 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluorophenoxy)butanamide is sourced from PubChem (CID 46772169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).