3-[2-(3-chlorophenoxy)ethylsulfanyl]-N-phenylpropanamide

C17H18ClNO2S — CID 46575235

IUPAC3-[2-(3-chlorophenoxy)ethylsulfanyl]-N-phenylpropanamide
SMILESO=C(CCSCCOc1cccc(Cl)c1)Nc1ccccc1
InChIInChI=1S/C17H18ClNO2S/c18-14-5-4-8-16(13-14)21-10-12-22-11-9-17(20)19-15-6-2-1-3-7-15/h1-8,13H,9-12H2,(H,19,20)
InChIKeyQCARMNWMSHGNOJ-UHFFFAOYSA-N
MW335.86 g/mol
LogP4.48
Rot. Bonds8

About 3-[2-(3-chlorophenoxy)ethylsulfanyl]-N-phenylpropanamide

3-[2-(3-chlorophenoxy)ethylsulfanyl]-N-phenylpropanamide (PubChem CID 46575235) has the molecular formula C17H18ClNO2S and a molecular weight of 335.86 g/mol. Its IUPAC name is 3-[2-(3-chlorophenoxy)ethylsulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[2-(3-chlorophenoxy)ethylsulfanyl]-N-phenylpropanamide
PubChem CID46575235
Molecular FormulaC17H18ClNO2S
Molecular Weight335.86 g/mol
Exact Mass335.07
IUPAC Name3-[2-(3-chlorophenoxy)ethylsulfanyl]-N-phenylpropanamide
SMILESO=C(CCSCCOc1cccc(Cl)c1)Nc1ccccc1
InChIInChI=1S/C17H18ClNO2S/c18-14-5-4-8-16(13-14)21-10-12-22-11-9-17(20)19-15-6-2-1-3-7-15/h1-8,13H,9-12H2,(H,19,20)
InChIKeyQCARMNWMSHGNOJ-UHFFFAOYSA-N
XLogP4.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 54.48
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-[2-(3-chlorophenoxy)ethylsulfanyl]ethanol
CID 43416970
3-(3-chlorophenoxy)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide
CID 55766234
3-(3-chlorophenyl)-N-phenylpropanamide
CID 1407295
N-(3,5-dichlorophenyl)-3-phenoxypropanamide
CID 26591488
4-(3-methylphenoxy)-N-phenylbutanamide
CID 19173641
1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea
CID 972409
3-(3-chlorophenoxy)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]propanamide
CID 55881604
CID 131885829
CID 131885829
3-[3-(aminomethyl)phenoxy]-N-phenylpropanamide
CID 106485112
3-(3-chloroanilino)-N-(4-phenoxyphenyl)propanamide
CID 109038068
3-(3-chloroanilino)-N-phenylpropanamide
CID 109033817
N-(4-chlorophenyl)-3-(3-methylphenoxy)propanamide
CID 7965845

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-N-phenylpropanamide?
The IUPAC name of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-N-phenylpropanamide (CID 46575235) is 3-[2-(3-chlorophenoxy)ethylsulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-N-phenylpropanamide?
The canonical SMILES for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-N-phenylpropanamide is O=C(CCSCCOc1cccc(Cl)c1)Nc1ccccc1.
What is the InChIKey of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-N-phenylpropanamide?
The InChIKey is QCARMNWMSHGNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2S/c18-14-5-4-8-16(13-14)21-10-12-22-11-9-17(20)19-15-6-2-1-3-7-15/h1-8,13H,9-12H2,(H,19,20).
What are the key properties of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-N-phenylpropanamide?
3-[2-(3-chlorophenoxy)ethylsulfanyl]-N-phenylpropanamide has a molecular weight of 335.86 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 46575235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).