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

C21H26ClNO2S — CID 92646274

IUPAC(2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide
SMILESCC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCCSCc1cccc(Cl)c1
InChIInChI=1S/C21H26ClNO2S/c1-4-20(25-19-9-8-15(2)16(3)12-19)21(24)23-10-11-26-14-17-6-5-7-18(22)13-17/h5-9,12-13,20H,4,10-11,14H2,1-3H3,(H,23,24)/t20-/m0/s1
InChIKeyVMVYVINAQVRSLC-FQEVSTJZSA-N
MW391.96 g/mol
LogP5.16
Rot. Bonds9

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

(2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide (PubChem CID 92646274) has the molecular formula C21H26ClNO2S and a molecular weight of 391.96 g/mol. Its IUPAC name is (2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide
PubChem CID92646274
Molecular FormulaC21H26ClNO2S
Molecular Weight391.96 g/mol
Exact Mass391.14
IUPAC Name(2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide
SMILESCC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCCSCc1cccc(Cl)c1
InChIInChI=1S/C21H26ClNO2S/c1-4-20(25-19-9-8-15(2)16(3)12-19)21(24)23-10-11-26-14-17-6-5-7-18(22)13-17/h5-9,12-13,20H,4,10-11,14H2,1-3H3,(H,23,24)/t20-/m0/s1
InChIKeyVMVYVINAQVRSLC-FQEVSTJZSA-N
XLogP5.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.96
LogP ≤ 55.16
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-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-naphthalen-2-yloxybutanamide
CID 46764606
(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-(2,3-dimethylphenoxy)butanamide
CID 38003536
(2S)-2-(3,4-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 94012140
(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
2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide
CID 132673957
(2R)-2-(3-methoxyphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 99951170
(2R)-N-(2-benzylsulfanylethyl)-2-(3-methoxyphenoxy)butanamide
CID 28579105
(2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide
CID 28575591
2-(4-chloro-3-methylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide
CID 132660227

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide?
The IUPAC name of (2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide (CID 92646274) is (2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide.
What is the SMILES notation for (2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide?
The canonical SMILES for (2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide is CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCCSCc1cccc(Cl)c1.
What is the InChIKey of (2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide?
The InChIKey is VMVYVINAQVRSLC-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26ClNO2S/c1-4-20(25-19-9-8-15(2)16(3)12-19)21(24)23-10-11-26-14-17-6-5-7-18(22)13-17/h5-9,12-13,20H,4,10-11,14H2,1-3H3,(H,23,24)/t20-/m0/s1.
What are the key properties of (2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide?
(2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide has a molecular weight of 391.96 g/mol, XLogP of 5.16, 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-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide is sourced from PubChem (CID 92646274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).