2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide

C20H22Cl3NO2S — CID 132673957

IUPAC2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide
SMILESCCC(Oc1ccc(Cl)c(C)c1)C(=O)NCCSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H22Cl3NO2S/c1-3-19(26-16-6-7-17(22)13(2)10-16)20(25)24-8-9-27-12-14-4-5-15(21)11-18(14)23/h4-7,10-11,19H,3,8-9,12H2,1-2H3,(H,24,25)
InChIKeyKRPXZNNGOWDIFP-UHFFFAOYSA-N
MW446.83 g/mol
LogP6.16
Rot. Bonds9

About 2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide

2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide (PubChem CID 132673957) has the molecular formula C20H22Cl3NO2S and a molecular weight of 446.83 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide
PubChem CID132673957
Molecular FormulaC20H22Cl3NO2S
Molecular Weight446.83 g/mol
Exact Mass445.04
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide
SMILESCCC(Oc1ccc(Cl)c(C)c1)C(=O)NCCSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H22Cl3NO2S/c1-3-19(26-16-6-7-17(22)13(2)10-16)20(25)24-8-9-27-12-14-4-5-15(21)11-18(14)23/h4-7,10-11,19H,3,8-9,12H2,1-2H3,(H,24,25)
InChIKeyKRPXZNNGOWDIFP-UHFFFAOYSA-N
XLogP6.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.83
LogP ≤ 56.16
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-(4-chloro-3-methylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide
CID 132660227
(2R)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methylphenoxy)butanamide
CID 28635218
2-(4-chloro-3-methylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 132659532
(2S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide
CID 30380590
(2S)-2-(3,4-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 94012140
(2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide
CID 92646274
2-(4-chloro-3-methylphenoxy)-N-(5-chloro-2-methylphenyl)butanamide
CID 132653123
N-[(2,4-dichlorophenyl)methyl]-2-(4-methylphenoxy)butanamide
CID 54776466
(2R)-2-(3-chlorophenoxy)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]butanamide
CID 92675597
2-(4-chloro-3-methylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 132656767
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide
CID 9180021
2-(4-chloro-3-methylphenoxy)-N-(4-chloro-2-methylphenyl)butanamide
CID 132653122

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide (CID 132673957) is 2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide is CCC(Oc1ccc(Cl)c(C)c1)C(=O)NCCSCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide?
The InChIKey is KRPXZNNGOWDIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl3NO2S/c1-3-19(26-16-6-7-17(22)13(2)10-16)20(25)24-8-9-27-12-14-4-5-15(21)11-18(14)23/h4-7,10-11,19H,3,8-9,12H2,1-2H3,(H,24,25).
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide?
2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide has a molecular weight of 446.83 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide is sourced from PubChem (CID 132673957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).