2-chloro-N-[2-(4-ethylphenoxy)ethyl]-5-methylsulfanylbenzamide

C18H20ClNO2S — CID 2174530

IUPAC2-chloro-N-[2-(4-ethylphenoxy)ethyl]-5-methylsulfanylbenzamide
SMILESCCc1ccc(OCCNC(=O)c2cc(SC)ccc2Cl)cc1
InChIInChI=1S/C18H20ClNO2S/c1-3-13-4-6-14(7-5-13)22-11-10-20-18(21)16-12-15(23-2)8-9-17(16)19/h4-9,12H,3,10-11H2,1-2H3,(H,20,21)
InChIKeyKWBVOEMFPYSFBS-UHFFFAOYSA-N
MW349.88 g/mol
LogP4.43
Rot. Bonds7

About 2-chloro-N-[2-(4-ethylphenoxy)ethyl]-5-methylsulfanylbenzamide

2-chloro-N-[2-(4-ethylphenoxy)ethyl]-5-methylsulfanylbenzamide (PubChem CID 2174530) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-ethylphenoxy)ethyl]-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-ethylphenoxy)ethyl]-5-methylsulfanylbenzamide
PubChem CID2174530
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Name2-chloro-N-[2-(4-ethylphenoxy)ethyl]-5-methylsulfanylbenzamide
SMILESCCc1ccc(OCCNC(=O)c2cc(SC)ccc2Cl)cc1
InChIInChI=1S/C18H20ClNO2S/c1-3-13-4-6-14(7-5-13)22-11-10-20-18(21)16-12-15(23-2)8-9-17(16)19/h4-9,12H,3,10-11H2,1-2H3,(H,20,21)
InChIKeyKWBVOEMFPYSFBS-UHFFFAOYSA-N
XLogP4.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 54.43
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

4-Methoxy-N-{2,2,2-trichloro-1-[(4-chlorophenyl)thio]ethyl}benzamide
CID 2830270
2-chloro-N-(2-phenoxyethyl)benzamide
CID 602767
2-chloro-N-[2-(4-methoxyphenoxy)ethyl]benzamide
CID 602768
N-[2-(2-methylphenoxy)ethyl]-2-methylsulfanylbenzamide
CID 2287344
N-[2-(2-chlorophenoxy)ethyl]-2-methoxy-4-methylsulfanylbenzamide
CID 614249
2-chloro-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-5-methylsulfanylbenzamide
CID 1822243
N-[2-(3-methylphenoxy)ethyl]-2-(methylthio)benzamide
CID 2295662
N-[2-(4-chlorophenoxy)ethyl]-4-methylbenzamide
CID 595570
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[2-(2-methylsulfanylphenoxy)ethylamino]methyl]piperidin-1-yl]methanone
CID 132256717
2-(benzylthio)-N-[2-(4-ethylphenoxy)ethyl]benzamide
CID 2296331
N-[2-(4-chlorophenoxy)ethyl]-2-methoxy-4-(methylthio)benzamide
CID 2299024
2-chloro-4,5-difluoro-N-[2-(2-fluorophenoxy)ethyl]benzamide
CID 3107152

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-ethylphenoxy)ethyl]-5-methylsulfanylbenzamide?
The IUPAC name of 2-chloro-N-[2-(4-ethylphenoxy)ethyl]-5-methylsulfanylbenzamide (CID 2174530) is 2-chloro-N-[2-(4-ethylphenoxy)ethyl]-5-methylsulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-(4-ethylphenoxy)ethyl]-5-methylsulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[2-(4-ethylphenoxy)ethyl]-5-methylsulfanylbenzamide is CCc1ccc(OCCNC(=O)c2cc(SC)ccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[2-(4-ethylphenoxy)ethyl]-5-methylsulfanylbenzamide?
The InChIKey is KWBVOEMFPYSFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2S/c1-3-13-4-6-14(7-5-13)22-11-10-20-18(21)16-12-15(23-2)8-9-17(16)19/h4-9,12H,3,10-11H2,1-2H3,(H,20,21).
What are the key properties of 2-chloro-N-[2-(4-ethylphenoxy)ethyl]-5-methylsulfanylbenzamide?
2-chloro-N-[2-(4-ethylphenoxy)ethyl]-5-methylsulfanylbenzamide has a molecular weight of 349.88 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-ethylphenoxy)ethyl]-5-methylsulfanylbenzamide is sourced from PubChem (CID 2174530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).