2-(4-chlorophenoxy)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-methylpropanamide

C19H20Cl3NO2S — CID 100518024

IUPAC2-(4-chlorophenoxy)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NCCSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H20Cl3NO2S/c1-19(2,25-15-6-4-14(20)5-7-15)18(24)23-9-10-26-12-13-3-8-16(21)17(22)11-13/h3-8,11H,9-10,12H2,1-2H3,(H,23,24)
InChIKeyGTXSZZKSDYRIMB-UHFFFAOYSA-N
MW432.80 g/mol
LogP5.85
Rot. Bonds8

About 2-(4-chlorophenoxy)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-methylpropanamide

2-(4-chlorophenoxy)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-methylpropanamide (PubChem CID 100518024) has the molecular formula C19H20Cl3NO2S and a molecular weight of 432.80 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-methylpropanamide
PubChem CID100518024
Molecular FormulaC19H20Cl3NO2S
Molecular Weight432.80 g/mol
Exact Mass431.03
IUPAC Name2-(4-chlorophenoxy)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NCCSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H20Cl3NO2S/c1-19(2,25-15-6-4-14(20)5-7-15)18(24)23-9-10-26-12-13-3-8-16(21)17(22)11-13/h3-8,11H,9-10,12H2,1-2H3,(H,23,24)
InChIKeyGTXSZZKSDYRIMB-UHFFFAOYSA-N
XLogP5.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.80
LogP ≤ 55.85
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

2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid
CID 119241330
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide
CID 2597715
2-(4-chlorophenoxy)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 100519904
3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid
CID 43092383
2-(4-chlorophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 1107035
2-(4-chlorophenoxy)-N-(6-hydroxyhexyl)-2-methylpropanamide
CID 103919455
(2S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide
CID 30380590
2-(4-chlorophenoxy)-2-methyl-N-[2-(4-propylphenoxy)ethyl]propanamide
CID 100519506
4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid
CID 28677125
2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-hydroxyethyl)-2-methylpropanamide
CID 154646221
N-(2-aminoethyl)-2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanamide
CID 58219036
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 92680272

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-methylpropanamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-methylpropanamide (CID 100518024) is 2-(4-chlorophenoxy)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-methylpropanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-methylpropanamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-methylpropanamide?
The InChIKey is GTXSZZKSDYRIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl3NO2S/c1-19(2,25-15-6-4-14(20)5-7-15)18(24)23-9-10-26-12-13-3-8-16(21)17(22)11-13/h3-8,11H,9-10,12H2,1-2H3,(H,23,24).
What are the key properties of 2-(4-chlorophenoxy)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-methylpropanamide?
2-(4-chlorophenoxy)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-methylpropanamide has a molecular weight of 432.80 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 100518024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).