N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide

C19H21Cl2NO2S — CID 43875466

IUPACN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide
SMILESCc1ccccc1OC(C)C(=O)NCCSCc1c(Cl)cccc1Cl
InChIInChI=1S/C19H21Cl2NO2S/c1-13-6-3-4-9-18(13)24-14(2)19(23)22-10-11-25-12-15-16(20)7-5-8-17(15)21/h3-9,14H,10-12H2,1-2H3,(H,22,23)
InChIKeySTZRJMYMTRKWMN-UHFFFAOYSA-N
MW398.36 g/mol
LogP5.12
Rot. Bonds8

About N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide (PubChem CID 43875466) has the molecular formula C19H21Cl2NO2S and a molecular weight of 398.36 g/mol. Its IUPAC name is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide
PubChem CID43875466
Molecular FormulaC19H21Cl2NO2S
Molecular Weight398.36 g/mol
Exact Mass397.07
IUPAC NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide
SMILESCc1ccccc1OC(C)C(=O)NCCSCc1c(Cl)cccc1Cl
InChIInChI=1S/C19H21Cl2NO2S/c1-13-6-3-4-9-18(13)24-14(2)19(23)22-10-11-25-12-15-16(20)7-5-8-17(15)21/h3-9,14H,10-12H2,1-2H3,(H,22,23)
InChIKeySTZRJMYMTRKWMN-UHFFFAOYSA-N
XLogP5.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.36
LogP ≤ 55.12
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-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 99960050
(2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide
CID 28575591
N-(2-benzylsulfanylethyl)-2-(2-methylphenoxy)propanamide
CID 46773020
(2R)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide
CID 94012917
(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-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(2-methylphenoxy)propanamide
CID 99954558
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide
CID 2176230
2-(4-chloro-3-methylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 132656767
2-(2-methylphenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 43916117
(2S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
CID 9180836
(2S)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxyphenoxy)propanamide
CID 9173320

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide?
The IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide (CID 43875466) is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide.
What is the SMILES notation for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide?
The canonical SMILES for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide is Cc1ccccc1OC(C)C(=O)NCCSCc1c(Cl)cccc1Cl.
What is the InChIKey of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide?
The InChIKey is STZRJMYMTRKWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO2S/c1-13-6-3-4-9-18(13)24-14(2)19(23)22-10-11-25-12-15-16(20)7-5-8-17(15)21/h3-9,14H,10-12H2,1-2H3,(H,22,23).
What are the key properties of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide?
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide has a molecular weight of 398.36 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide is sourced from PubChem (CID 43875466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).