N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3-dimethylphenoxy)butanamide

C21H25Cl2NO2S — CID 46771366

IUPACN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3-dimethylphenoxy)butanamide
SMILESCCC(Oc1cccc(C)c1C)C(=O)NCCSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H25Cl2NO2S/c1-4-19(26-20-7-5-6-14(2)15(20)3)21(25)24-10-11-27-13-16-8-9-17(22)18(23)12-16/h5-9,12,19H,4,10-11,13H2,1-3H3,(H,24,25)
InChIKeyDZKFKMKQTGNQDO-UHFFFAOYSA-N
MW426.41 g/mol
LogP5.82
Rot. Bonds9

About N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3-dimethylphenoxy)butanamide

N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3-dimethylphenoxy)butanamide (PubChem CID 46771366) has the molecular formula C21H25Cl2NO2S and a molecular weight of 426.41 g/mol. Its IUPAC name is N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3-dimethylphenoxy)butanamide.

Molecular Properties

Compound NameN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3-dimethylphenoxy)butanamide
PubChem CID46771366
Molecular FormulaC21H25Cl2NO2S
Molecular Weight426.41 g/mol
Exact Mass425.10
IUPAC NameN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3-dimethylphenoxy)butanamide
SMILESCCC(Oc1cccc(C)c1C)C(=O)NCCSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H25Cl2NO2S/c1-4-19(26-20-7-5-6-14(2)15(20)3)21(25)24-10-11-27-13-16-8-9-17(22)18(23)12-16/h5-9,12,19H,4,10-11,13H2,1-3H3,(H,24,25)
InChIKeyDZKFKMKQTGNQDO-UHFFFAOYSA-N
XLogP5.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.41
LogP ≤ 55.82
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-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2,3-dimethylphenoxy)butanamide
CID 38003536
(2S)-2-(2,3-dimethylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 94027988
(2R)-N-(2-benzylsulfanylethyl)-2-(2,3-dimethylphenoxy)butanamide
CID 99954618
(2S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide
CID 30380590
(2S)-2-(2,3-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 92677341
2-(4-chloro-3-methylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 132659532
N-[2-(4-chlorophenyl)ethyl]-2-(2,3-dimethylphenoxy)butanamide
CID 133240114
(2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide
CID 92646274
(2R)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methoxyphenoxy)propanamide
CID 92684620
(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-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
CID 9180836

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3-dimethylphenoxy)butanamide?
The IUPAC name of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3-dimethylphenoxy)butanamide (CID 46771366) is N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3-dimethylphenoxy)butanamide.
What is the SMILES notation for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3-dimethylphenoxy)butanamide?
The canonical SMILES for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3-dimethylphenoxy)butanamide is CCC(Oc1cccc(C)c1C)C(=O)NCCSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3-dimethylphenoxy)butanamide?
The InChIKey is DZKFKMKQTGNQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO2S/c1-4-19(26-20-7-5-6-14(2)15(20)3)21(25)24-10-11-27-13-16-8-9-17(22)18(23)12-16/h5-9,12,19H,4,10-11,13H2,1-3H3,(H,24,25).
What are the key properties of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3-dimethylphenoxy)butanamide?
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3-dimethylphenoxy)butanamide has a molecular weight of 426.41 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3-dimethylphenoxy)butanamide is sourced from PubChem (CID 46771366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).