(2R)-N-(2-benzylsulfanylethyl)-2-(2,3-dimethylphenoxy)butanamide

C21H27NO2S — CID 99954618

IUPAC(2R)-N-(2-benzylsulfanylethyl)-2-(2,3-dimethylphenoxy)butanamide
SMILESCC[C@@H](Oc1cccc(C)c1C)C(=O)NCCSCc1ccccc1
InChIInChI=1S/C21H27NO2S/c1-4-19(24-20-12-8-9-16(2)17(20)3)21(23)22-13-14-25-15-18-10-6-5-7-11-18/h5-12,19H,4,13-15H2,1-3H3,(H,22,23)/t19-/m1/s1
InChIKeyHNILFITULPORAQ-LJQANCHMSA-N
MW357.52 g/mol
LogP4.51
Rot. Bonds9

About (2R)-N-(2-benzylsulfanylethyl)-2-(2,3-dimethylphenoxy)butanamide

(2R)-N-(2-benzylsulfanylethyl)-2-(2,3-dimethylphenoxy)butanamide (PubChem CID 99954618) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is (2R)-N-(2-benzylsulfanylethyl)-2-(2,3-dimethylphenoxy)butanamide.

Molecular Properties

Compound Name(2R)-N-(2-benzylsulfanylethyl)-2-(2,3-dimethylphenoxy)butanamide
PubChem CID99954618
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name(2R)-N-(2-benzylsulfanylethyl)-2-(2,3-dimethylphenoxy)butanamide
SMILESCC[C@@H](Oc1cccc(C)c1C)C(=O)NCCSCc1ccccc1
InChIInChI=1S/C21H27NO2S/c1-4-19(24-20-12-8-9-16(2)17(20)3)21(23)22-13-14-25-15-18-10-6-5-7-11-18/h5-12,19H,4,13-15H2,1-3H3,(H,22,23)/t19-/m1/s1
InChIKeyHNILFITULPORAQ-LJQANCHMSA-N
XLogP4.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.51
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

(2S)-2-(2,3-dimethylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 94027988
(2S)-2-(2,3-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 92677341
(2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2,3-dimethylphenoxy)butanamide
CID 38003536
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3-dimethylphenoxy)butanamide
CID 46771366
(2R)-N-(2-benzylsulfanylethyl)-2-(3-methoxyphenoxy)butanamide
CID 28579105
N-(2-benzylsulfanylethyl)-2-(2-methylphenoxy)propanamide
CID 46773020
2-(2,3-dimethylphenoxy)-N-[2-(2-methoxyphenoxy)ethyl]butanamide
CID 133240125
N-[2-(4-chlorophenyl)ethyl]-2-(2,3-dimethylphenoxy)butanamide
CID 133240114
(2S)-2-(2,3-dimethylphenoxy)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide
CID 30383764
(2S)-2-(3-methylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 93486741
2-(2,3-dimethylphenoxy)-N-(2,6-dimethylphenyl)butanamide
CID 46770326
(2S)-2-(2,3-dimethylphenoxy)-N-[3-(3-methoxyphenyl)propyl]butanamide
CID 30381733

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-benzylsulfanylethyl)-2-(2,3-dimethylphenoxy)butanamide?
The IUPAC name of (2R)-N-(2-benzylsulfanylethyl)-2-(2,3-dimethylphenoxy)butanamide (CID 99954618) is (2R)-N-(2-benzylsulfanylethyl)-2-(2,3-dimethylphenoxy)butanamide.
What is the SMILES notation for (2R)-N-(2-benzylsulfanylethyl)-2-(2,3-dimethylphenoxy)butanamide?
The canonical SMILES for (2R)-N-(2-benzylsulfanylethyl)-2-(2,3-dimethylphenoxy)butanamide is CC[C@@H](Oc1cccc(C)c1C)C(=O)NCCSCc1ccccc1.
What is the InChIKey of (2R)-N-(2-benzylsulfanylethyl)-2-(2,3-dimethylphenoxy)butanamide?
The InChIKey is HNILFITULPORAQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-4-19(24-20-12-8-9-16(2)17(20)3)21(23)22-13-14-25-15-18-10-6-5-7-11-18/h5-12,19H,4,13-15H2,1-3H3,(H,22,23)/t19-/m1/s1.
What are the key properties of (2R)-N-(2-benzylsulfanylethyl)-2-(2,3-dimethylphenoxy)butanamide?
(2R)-N-(2-benzylsulfanylethyl)-2-(2,3-dimethylphenoxy)butanamide has a molecular weight of 357.52 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-benzylsulfanylethyl)-2-(2,3-dimethylphenoxy)butanamide is sourced from PubChem (CID 99954618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).