N-[2-(cyclohexen-1-yl)ethyl]-3-phenacylsulfanylbenzamide

C23H25NO2S — CID 84557098

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-phenacylsulfanylbenzamide
SMILESO=C(CSc1cccc(C(=O)NCCC2=CCCCC2)c1)c1ccccc1
InChIInChI=1S/C23H25NO2S/c25-22(19-10-5-2-6-11-19)17-27-21-13-7-12-20(16-21)23(26)24-15-14-18-8-3-1-4-9-18/h2,5-8,10-13,16H,1,3-4,9,14-15,17H2,(H,24,26)
InChIKeyZAIOYGWPLZKVDM-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.28
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-3-phenacylsulfanylbenzamide

N-[2-(cyclohexen-1-yl)ethyl]-3-phenacylsulfanylbenzamide (PubChem CID 84557098) has the molecular formula C23H25NO2S and a molecular weight of 379.53 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-phenacylsulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-phenacylsulfanylbenzamide
PubChem CID84557098
Molecular FormulaC23H25NO2S
Molecular Weight379.53 g/mol
Exact Mass379.16
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-phenacylsulfanylbenzamide
SMILESO=C(CSc1cccc(C(=O)NCCC2=CCCCC2)c1)c1ccccc1
InChIInChI=1S/C23H25NO2S/c25-22(19-10-5-2-6-11-19)17-27-21-13-7-12-20(16-21)23(26)24-15-14-18-8-3-1-4-9-18/h2,5-8,10-13,16H,1,3-4,9,14-15,17H2,(H,24,26)
InChIKeyZAIOYGWPLZKVDM-UHFFFAOYSA-N
XLogP5.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[2-(dimethylamino)ethyl]benzene-1,3-dicarboxamide
CID 109052412
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109052462
N-[2-(cyclohexen-1-yl)ethyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 99951861
N-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenacylsulfanyl-1,3-thiazol-4-yl)acetamide
CID 25284430
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 109052413
3-N-[2-(cyclohexen-1-yl)ethyl]-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
CID 109052414
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109052433
N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)sulfamoyl]benzamide
CID 30500746
N-[6-[2-(cyclohexen-1-yl)ethylamino]-6-oxohexyl]benzamide
CID 110839487
N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111208397
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109052430
1-(benzenesulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-2,3-dihydroindole-5-carboxamide
CID 23608824

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-phenacylsulfanylbenzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-phenacylsulfanylbenzamide (CID 84557098) is N-[2-(cyclohexen-1-yl)ethyl]-3-phenacylsulfanylbenzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-phenacylsulfanylbenzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-phenacylsulfanylbenzamide is O=C(CSc1cccc(C(=O)NCCC2=CCCCC2)c1)c1ccccc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-phenacylsulfanylbenzamide?
The InChIKey is ZAIOYGWPLZKVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2S/c25-22(19-10-5-2-6-11-19)17-27-21-13-7-12-20(16-21)23(26)24-15-14-18-8-3-1-4-9-18/h2,5-8,10-13,16H,1,3-4,9,14-15,17H2,(H,24,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-phenacylsulfanylbenzamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-phenacylsulfanylbenzamide has a molecular weight of 379.53 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-phenacylsulfanylbenzamide is sourced from PubChem (CID 84557098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).