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

C20H23Cl2NO2S — CID 28635218

IUPAC(2R)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methylphenoxy)butanamide
SMILESCC[C@@H](Oc1cccc(C)c1)C(=O)NCCSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H23Cl2NO2S/c1-3-19(25-17-6-4-5-14(2)11-17)20(24)23-9-10-26-13-15-7-8-16(21)12-18(15)22/h4-8,11-12,19H,3,9-10,13H2,1-2H3,(H,23,24)/t19-/m1/s1
InChIKeyIKXJHSHZYGRZKA-LJQANCHMSA-N
MW412.38 g/mol
LogP5.51
Rot. Bonds9

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

(2R)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methylphenoxy)butanamide (PubChem CID 28635218) has the molecular formula C20H23Cl2NO2S and a molecular weight of 412.38 g/mol. Its IUPAC name is (2R)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methylphenoxy)butanamide.

Molecular Properties

Compound Name(2R)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methylphenoxy)butanamide
PubChem CID28635218
Molecular FormulaC20H23Cl2NO2S
Molecular Weight412.38 g/mol
Exact Mass411.08
IUPAC Name(2R)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methylphenoxy)butanamide
SMILESCC[C@@H](Oc1cccc(C)c1)C(=O)NCCSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H23Cl2NO2S/c1-3-19(25-17-6-4-5-14(2)11-17)20(24)23-9-10-26-13-15-7-8-16(21)12-18(15)22/h4-8,11-12,19H,3,9-10,13H2,1-2H3,(H,23,24)/t19-/m1/s1
InChIKeyIKXJHSHZYGRZKA-LJQANCHMSA-N
XLogP5.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.38
LogP ≤ 55.51
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-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide
CID 132673957
(2S)-2-(3-methylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 93486741
(2R)-2-(3-chlorophenoxy)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]butanamide
CID 92675597
2-(4-chloro-3-methylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 132659532
(2R)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(3-methylphenoxy)butanamide
CID 92683340
(2R)-2-(3-methoxyphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 99951170
2-(4-chloro-3-methylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide
CID 132660227
(2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide
CID 92646274
(2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
CID 9180836
N-[(2,4-dichlorophenyl)methyl]-2-(4-methylphenoxy)butanamide
CID 54776466
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
CID 132652795
N-(2,5-dichlorophenyl)-2-(3-methylphenoxy)butanamide
CID 4928572

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methylphenoxy)butanamide?
The IUPAC name of (2R)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methylphenoxy)butanamide (CID 28635218) is (2R)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methylphenoxy)butanamide.
What is the SMILES notation for (2R)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methylphenoxy)butanamide?
The canonical SMILES for (2R)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methylphenoxy)butanamide is CC[C@@H](Oc1cccc(C)c1)C(=O)NCCSCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2R)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methylphenoxy)butanamide?
The InChIKey is IKXJHSHZYGRZKA-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23Cl2NO2S/c1-3-19(25-17-6-4-5-14(2)11-17)20(24)23-9-10-26-13-15-7-8-16(21)12-18(15)22/h4-8,11-12,19H,3,9-10,13H2,1-2H3,(H,23,24)/t19-/m1/s1.
What are the key properties of (2R)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methylphenoxy)butanamide?
(2R)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methylphenoxy)butanamide has a molecular weight of 412.38 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methylphenoxy)butanamide is sourced from PubChem (CID 28635218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).