(2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3,5-trimethylphenoxy)propanamide

C21H25Cl2NO2S — CID 99960050

IUPAC(2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3,5-trimethylphenoxy)propanamide
SMILESCc1cc(C)c(C)c(O[C@@H](C)C(=O)NCCSCc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C21H25Cl2NO2S/c1-13-10-14(2)15(3)20(11-13)26-16(4)21(25)24-8-9-27-12-17-18(22)6-5-7-19(17)23/h5-7,10-11,16H,8-9,12H2,1-4H3,(H,24,25)/t16-/m0/s1
InChIKeyXMCCFYJLUWJGNV-INIZCTEOSA-N
MW426.41 g/mol
LogP5.74
Rot. Bonds8

About (2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3,5-trimethylphenoxy)propanamide

(2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3,5-trimethylphenoxy)propanamide (PubChem CID 99960050) has the molecular formula C21H25Cl2NO2S and a molecular weight of 426.41 g/mol. Its IUPAC name is (2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3,5-trimethylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3,5-trimethylphenoxy)propanamide
PubChem CID99960050
Molecular FormulaC21H25Cl2NO2S
Molecular Weight426.41 g/mol
Exact Mass425.10
IUPAC Name(2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3,5-trimethylphenoxy)propanamide
SMILESCc1cc(C)c(C)c(O[C@@H](C)C(=O)NCCSCc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C21H25Cl2NO2S/c1-13-10-14(2)15(3)20(11-13)26-16(4)21(25)24-8-9-27-12-17-18(22)6-5-7-19(17)23/h5-7,10-11,16H,8-9,12H2,1-4H3,(H,24,25)/t16-/m0/s1
InChIKeyXMCCFYJLUWJGNV-INIZCTEOSA-N
XLogP5.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.41
LogP ≤ 55.74
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-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide
CID 43875466
(2S)-N-(3-chloro-2-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 92680538
(2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide
CID 28575591
(2R)-N-ethyl-2-(2,3,5-trimethylphenoxy)propanamide
CID 28631725
(2R)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethylphenoxy)propanamide
CID 28564714
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethylphenoxy)propanamide
CID 43875303
(2R)-N-[(4-chlorophenyl)methyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 92680001
(2S)-N-(2-cyclopentylsulfanylethyl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 100744032
N-[2-(3-methylphenoxy)ethyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 133239821
(2R)-N-[3-(4-chlorophenyl)propyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 99950551
(2R)-N-[(2-methylphenyl)methyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 92675244
(2S)-N-[2-(4-propan-2-ylphenyl)ethyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 92680909

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3,5-trimethylphenoxy)propanamide?
The IUPAC name of (2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3,5-trimethylphenoxy)propanamide (CID 99960050) is (2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3,5-trimethylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3,5-trimethylphenoxy)propanamide?
The canonical SMILES for (2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3,5-trimethylphenoxy)propanamide is Cc1cc(C)c(C)c(O[C@@H](C)C(=O)NCCSCc2c(Cl)cccc2Cl)c1.
What is the InChIKey of (2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3,5-trimethylphenoxy)propanamide?
The InChIKey is XMCCFYJLUWJGNV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25Cl2NO2S/c1-13-10-14(2)15(3)20(11-13)26-16(4)21(25)24-8-9-27-12-17-18(22)6-5-7-19(17)23/h5-7,10-11,16H,8-9,12H2,1-4H3,(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3,5-trimethylphenoxy)propanamide?
(2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3,5-trimethylphenoxy)propanamide has a molecular weight of 426.41 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3,5-trimethylphenoxy)propanamide is sourced from PubChem (CID 99960050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).