N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-ethoxy-3-methylbenzamide

C19H21Cl2NO2S — CID 100768676

IUPACN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-ethoxy-3-methylbenzamide
SMILESCCOc1ccc(C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1C
InChIInChI=1S/C19H21Cl2NO2S/c1-3-24-18-7-5-14(10-13(18)2)19(23)22-8-9-25-12-15-4-6-16(20)11-17(15)21/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,22,23)
InChIKeyAVVFPUGVMYPAIA-UHFFFAOYSA-N
MW398.36 g/mol
LogP5.36
Rot. Bonds8

About N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-ethoxy-3-methylbenzamide

N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-ethoxy-3-methylbenzamide (PubChem CID 100768676) has the molecular formula C19H21Cl2NO2S and a molecular weight of 398.36 g/mol. Its IUPAC name is N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-ethoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-ethoxy-3-methylbenzamide
PubChem CID100768676
Molecular FormulaC19H21Cl2NO2S
Molecular Weight398.36 g/mol
Exact Mass397.07
IUPAC NameN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-ethoxy-3-methylbenzamide
SMILESCCOc1ccc(C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1C
InChIInChI=1S/C19H21Cl2NO2S/c1-3-24-18-7-5-14(10-13(18)2)19(23)22-8-9-25-12-15-4-6-16(20)11-17(15)21/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,22,23)
InChIKeyAVVFPUGVMYPAIA-UHFFFAOYSA-N
XLogP5.36
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 ≤ 55.36
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-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2,4-dimethylbenzamide
CID 100601656
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide
CID 9180021
N-(2-acetamidoethyl)-4-ethoxy-3-methylbenzamide
CID 110762173
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenyl)acetamide
CID 100554672
3-[(2-chlorophenyl)methoxy]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 100749292
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[dimethylsulfamoyl(methyl)amino]benzamide
CID 18891232
2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide
CID 132673957
2-(4-chlorophenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 2290637
4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2742022
1-cyclohexyl-3-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]urea
CID 100744347
N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-4-ethoxy-3-methylbenzamide
CID 86938507
N-[2-(3,4-dimethylphenoxy)ethyl]-4-ethoxy-3-methylbenzamide
CID 100560116

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-ethoxy-3-methylbenzamide?
The IUPAC name of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-ethoxy-3-methylbenzamide (CID 100768676) is N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-ethoxy-3-methylbenzamide.
What is the SMILES notation for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-ethoxy-3-methylbenzamide?
The canonical SMILES for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-ethoxy-3-methylbenzamide is CCOc1ccc(C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1C.
What is the InChIKey of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-ethoxy-3-methylbenzamide?
The InChIKey is AVVFPUGVMYPAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO2S/c1-3-24-18-7-5-14(10-13(18)2)19(23)22-8-9-25-12-15-4-6-16(20)11-17(15)21/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,22,23).
What are the key properties of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-ethoxy-3-methylbenzamide?
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-ethoxy-3-methylbenzamide has a molecular weight of 398.36 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-ethoxy-3-methylbenzamide is sourced from PubChem (CID 100768676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).