3-(4-chloro-3-methylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide

C17H24ClNO2S — CID 86265219

IUPAC3-(4-chloro-3-methylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide
SMILESCc1cc(CCC(=O)NCCSC2CCOCC2)ccc1Cl
InChIInChI=1S/C17H24ClNO2S/c1-13-12-14(2-4-16(13)18)3-5-17(20)19-8-11-22-15-6-9-21-10-7-15/h2,4,12,15H,3,5-11H2,1H3,(H,19,20)
InChIKeyZLUVTGHNROLYTL-UHFFFAOYSA-N
MW341.90 g/mol
LogP3.61
Rot. Bonds7

About 3-(4-chloro-3-methylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide

3-(4-chloro-3-methylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide (PubChem CID 86265219) has the molecular formula C17H24ClNO2S and a molecular weight of 341.90 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(4-chloro-3-methylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide
PubChem CID86265219
Molecular FormulaC17H24ClNO2S
Molecular Weight341.90 g/mol
Exact Mass341.12
IUPAC Name3-(4-chloro-3-methylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide
SMILESCc1cc(CCC(=O)NCCSC2CCOCC2)ccc1Cl
InChIInChI=1S/C17H24ClNO2S/c1-13-12-14(2-4-16(13)18)3-5-17(20)19-8-11-22-15-6-9-21-10-7-15/h2,4,12,15H,3,5-11H2,1H3,(H,19,20)
InChIKeyZLUVTGHNROLYTL-UHFFFAOYSA-N
XLogP3.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.90
LogP ≤ 53.61
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-cyclohexylsulfanylethyl)-3-(3,4-dichlorophenyl)propanamide
CID 100594412
3-(4-methylsulfanylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide
CID 86265215
3-(4-methoxyphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide
CID 86265192
3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide
CID 94101635
N-[2-(oxan-4-ylsulfanyl)ethyl]-3-phenylsulfanylpropanamide
CID 86265193
N-(2-cyclopentylsulfanylethyl)-2-(3,4-dimethylphenyl)acetamide
CID 100660183
N-[2-(oxan-4-ylsulfanyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 121152792
1-[(4-chlorophenyl)methyl]-3-[2-(oxan-4-ylsulfanyl)ethyl]urea
CID 86265251
N-(2-cyclohexylsulfanylethyl)-3-(4-methoxyphenyl)propanamide
CID 100591529
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-cyclopentylsulfanylethyl)acetamide
CID 100524092
N-(5-methyl-1,2-oxazol-3-yl)-3-(oxan-4-ylsulfanyl)propanamide
CID 75389694
N-(4-acetamidobutyl)-3-(3,4-dichlorophenyl)propanamide
CID 110356787

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide?
The IUPAC name of 3-(4-chloro-3-methylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide (CID 86265219) is 3-(4-chloro-3-methylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide.
What is the SMILES notation for 3-(4-chloro-3-methylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide?
The canonical SMILES for 3-(4-chloro-3-methylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide is Cc1cc(CCC(=O)NCCSC2CCOCC2)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide?
The InChIKey is ZLUVTGHNROLYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2S/c1-13-12-14(2-4-16(13)18)3-5-17(20)19-8-11-22-15-6-9-21-10-7-15/h2,4,12,15H,3,5-11H2,1H3,(H,19,20).
What are the key properties of 3-(4-chloro-3-methylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide?
3-(4-chloro-3-methylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide has a molecular weight of 341.90 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide is sourced from PubChem (CID 86265219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).