N-[2-(cyclohexen-1-yl)ethyl]-4-(2-phenylsulfanylethoxy)benzamide

C23H27NO2S — CID 99951861

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-(2-phenylsulfanylethoxy)benzamide
SMILESO=C(NCCC1=CCCCC1)c1ccc(OCCSc2ccccc2)cc1
InChIInChI=1S/C23H27NO2S/c25-23(24-16-15-19-7-3-1-4-8-19)20-11-13-21(14-12-20)26-17-18-27-22-9-5-2-6-10-22/h2,5-7,9-14H,1,3-4,8,15-18H2,(H,24,25)
InChIKeyRNMQVRBGFTZUSS-UHFFFAOYSA-N
MW381.54 g/mol
LogP5.48
Rot. Bonds9

About N-[2-(cyclohexen-1-yl)ethyl]-4-(2-phenylsulfanylethoxy)benzamide

N-[2-(cyclohexen-1-yl)ethyl]-4-(2-phenylsulfanylethoxy)benzamide (PubChem CID 99951861) has the molecular formula C23H27NO2S and a molecular weight of 381.54 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-(2-phenylsulfanylethoxy)benzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-(2-phenylsulfanylethoxy)benzamide
PubChem CID99951861
Molecular FormulaC23H27NO2S
Molecular Weight381.54 g/mol
Exact Mass381.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-(2-phenylsulfanylethoxy)benzamide
SMILESO=C(NCCC1=CCCCC1)c1ccc(OCCSc2ccccc2)cc1
InChIInChI=1S/C23H27NO2S/c25-23(24-16-15-19-7-3-1-4-8-19)20-11-13-21(14-12-20)26-17-18-27-22-9-5-2-6-10-22/h2,5-7,9-14H,1,3-4,8,15-18H2,(H,24,25)
InChIKeyRNMQVRBGFTZUSS-UHFFFAOYSA-N
XLogP5.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-4-(2-ethoxyethoxy)benzamide
CID 17112611
N-methyl-4-(2-phenylsulfanylethoxy)benzamide
CID 53283867
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 46770097
N-[2-(cyclohexen-1-yl)ethyl]-3-phenacylsulfanylbenzamide
CID 84557098
N-cycloheptyl-4-(2-phenylsulfanylethoxy)benzamide
CID 92677205
N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111208397
2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 55352111
4-(aminomethyl)-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 43515270
N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111208755
4-ethoxy-N-(2-phenylsulfanylethyl)benzamide
CID 27887685
4-carbamothioyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 47213059
4-[(2-anilino-2-oxoethyl)sulfanylmethyl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 39083948

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-(2-phenylsulfanylethoxy)benzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-(2-phenylsulfanylethoxy)benzamide (CID 99951861) is N-[2-(cyclohexen-1-yl)ethyl]-4-(2-phenylsulfanylethoxy)benzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-(2-phenylsulfanylethoxy)benzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-(2-phenylsulfanylethoxy)benzamide is O=C(NCCC1=CCCCC1)c1ccc(OCCSc2ccccc2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-(2-phenylsulfanylethoxy)benzamide?
The InChIKey is RNMQVRBGFTZUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2S/c25-23(24-16-15-19-7-3-1-4-8-19)20-11-13-21(14-12-20)26-17-18-27-22-9-5-2-6-10-22/h2,5-7,9-14H,1,3-4,8,15-18H2,(H,24,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-(2-phenylsulfanylethoxy)benzamide?
N-[2-(cyclohexen-1-yl)ethyl]-4-(2-phenylsulfanylethoxy)benzamide has a molecular weight of 381.54 g/mol, XLogP of 5.48, 9 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]-4-(2-phenylsulfanylethoxy)benzamide is sourced from PubChem (CID 99951861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).