2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanyl-N-(2-methoxyethyl)propanamide

C19H18Cl2F3NO3S — CID 54116908

IUPAC2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanyl-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl
InChIInChI=1S/C19H18Cl2F3NO3S/c1-11(18(26)25-7-8-27-2)29-17-10-13(4-5-14(17)20)28-16-6-3-12(9-15(16)21)19(22,23)24/h3-6,9-11H,7-8H2,1-2H3,(H,25,26)
InChIKeyNKYQYAPXHPQLSV-UHFFFAOYSA-N
MW468.32 g/mol
LogP6.05
Rot. Bonds8

About 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanyl-N-(2-methoxyethyl)propanamide

2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanyl-N-(2-methoxyethyl)propanamide (PubChem CID 54116908) has the molecular formula C19H18Cl2F3NO3S and a molecular weight of 468.32 g/mol. Its IUPAC name is 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanyl-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanyl-N-(2-methoxyethyl)propanamide
PubChem CID54116908
Molecular FormulaC19H18Cl2F3NO3S
Molecular Weight468.32 g/mol
Exact Mass467.03
IUPAC Name2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanyl-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl
InChIInChI=1S/C19H18Cl2F3NO3S/c1-11(18(26)25-7-8-27-2)29-17-10-13(4-5-14(17)20)28-16-6-3-12(9-15(16)21)19(22,23)24/h3-6,9-11H,7-8H2,1-2H3,(H,25,26)
InChIKeyNKYQYAPXHPQLSV-UHFFFAOYSA-N
XLogP6.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.32
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-chlorophenoxy)ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
CID 155544180
N-[2-(4-chlorophenoxy)ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
CID 155518764
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylphenoxy]-N-propylpropanamide
CID 20462821
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylsulfanylphenoxy]-N-ethylpropanamide
CID 20462845
2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethyl-3H-thiophen-2-yl]oxy]-N-ethylpropanamide
CID 70509521
2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N-propylpropanamide
CID 70510562
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-dimethylpropanamide
CID 145801066
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N-propylpropanamide
CID 145801070
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-dihexylpropanamide
CID 154153275
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-diethylpropanamide
CID 154206317
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]sulfanyl-N-methylpropanamide
CID 154375262
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 7630784

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanyl-N-(2-methoxyethyl)propanamide?
The IUPAC name of 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanyl-N-(2-methoxyethyl)propanamide (CID 54116908) is 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanyl-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanyl-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanyl-N-(2-methoxyethyl)propanamide is COCCNC(=O)C(C)Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl.
What is the InChIKey of 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanyl-N-(2-methoxyethyl)propanamide?
The InChIKey is NKYQYAPXHPQLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F3NO3S/c1-11(18(26)25-7-8-27-2)29-17-10-13(4-5-14(17)20)28-16-6-3-12(9-15(16)21)19(22,23)24/h3-6,9-11H,7-8H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanyl-N-(2-methoxyethyl)propanamide?
2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanyl-N-(2-methoxyethyl)propanamide has a molecular weight of 468.32 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanyl-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 54116908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).