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

C21H25Cl2NO2S — CID 30380590

IUPAC(2S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide
SMILESCC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCCSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H25Cl2NO2S/c1-4-20(26-17-7-5-14(2)15(3)11-17)21(25)24-9-10-27-13-16-6-8-18(22)19(23)12-16/h5-8,11-12,20H,4,9-10,13H2,1-3H3,(H,24,25)/t20-/m0/s1
InChIKeyIMXRRWYJOMVXLA-FQEVSTJZSA-N
MW426.41 g/mol
LogP5.82
Rot. Bonds9

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

(2S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide (PubChem CID 30380590) has the molecular formula C21H25Cl2NO2S and a molecular weight of 426.41 g/mol. Its IUPAC name is (2S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide
PubChem CID30380590
Molecular FormulaC21H25Cl2NO2S
Molecular Weight426.41 g/mol
Exact Mass425.10
IUPAC Name(2S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide
SMILESCC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCCSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H25Cl2NO2S/c1-4-20(26-17-7-5-14(2)15(3)11-17)21(25)24-9-10-27-13-16-6-8-18(22)19(23)12-16/h5-8,11-12,20H,4,9-10,13H2,1-3H3,(H,24,25)/t20-/m0/s1
InChIKeyIMXRRWYJOMVXLA-FQEVSTJZSA-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-(3,4-dimethylphenoxy)butanamide
CID 92646274
2-(4-chloro-3-methylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 132659532
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3-dimethylphenoxy)butanamide
CID 46771366
(2S)-2-(3,4-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 94012140
2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide
CID 132673957
2-(4-chloro-3-methylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide
CID 132660227
(2S)-N-(3,4-dichlorophenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 92678020
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-naphthalen-2-yloxybutanamide
CID 46764606
2-(3,4-dimethylphenoxy)-N-ethylbutanamide
CID 43916377
2-(4-tert-butylphenoxy)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 132661125
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide?
The IUPAC name of (2S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide (CID 30380590) is (2S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide.
What is the SMILES notation for (2S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide?
The canonical SMILES for (2S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide is CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCCSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide?
The InChIKey is IMXRRWYJOMVXLA-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25Cl2NO2S/c1-4-20(26-17-7-5-14(2)15(3)11-17)21(25)24-9-10-27-13-16-6-8-18(22)19(23)12-16/h5-8,11-12,20H,4,9-10,13H2,1-3H3,(H,24,25)/t20-/m0/s1.
What are the key properties of (2S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide?
(2S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-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 (2S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide is sourced from PubChem (CID 30380590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).