N-[2-(1-adamantyloxy)ethyl]-2-benzylsulfanylbenzamide

C26H31NO2S — CID 3767858

IUPACN-[2-(1-adamantyloxy)ethyl]-2-benzylsulfanylbenzamide
SMILESO=C(NCCOC12CC3CC(CC(C3)C1)C2)c1ccccc1SCc1ccccc1
InChIInChI=1S/C26H31NO2S/c28-25(23-8-4-5-9-24(23)30-18-19-6-2-1-3-7-19)27-10-11-29-26-15-20-12-21(16-26)14-22(13-20)17-26/h1-9,20-22H,10-18H2,(H,27,28)
InChIKeyCANNZYAYXHADNS-UHFFFAOYSA-N
MW421.61 g/mol
LogP5.69
Rot. Bonds8

About N-[2-(1-adamantyloxy)ethyl]-2-benzylsulfanylbenzamide

N-[2-(1-adamantyloxy)ethyl]-2-benzylsulfanylbenzamide (PubChem CID 3767858) has the molecular formula C26H31NO2S and a molecular weight of 421.61 g/mol. Its IUPAC name is N-[2-(1-adamantyloxy)ethyl]-2-benzylsulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(1-adamantyloxy)ethyl]-2-benzylsulfanylbenzamide
PubChem CID3767858
Molecular FormulaC26H31NO2S
Molecular Weight421.61 g/mol
Exact Mass421.21
IUPAC NameN-[2-(1-adamantyloxy)ethyl]-2-benzylsulfanylbenzamide
SMILESO=C(NCCOC12CC3CC(CC(C3)C1)C2)c1ccccc1SCc1ccccc1
InChIInChI=1S/C26H31NO2S/c28-25(23-8-4-5-9-24(23)30-18-19-6-2-1-3-7-19)27-10-11-29-26-15-20-12-21(16-26)14-22(13-20)17-26/h1-9,20-22H,10-18H2,(H,27,28)
InChIKeyCANNZYAYXHADNS-UHFFFAOYSA-N
XLogP5.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 55.69
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-(1-adamantyloxy)ethyl]-2-methylsulfanylbenzamide
CID 3767855
N-(3-amino-3-oxopropyl)-2-benzylsulfanylbenzamide
CID 46897925
2-benzylsulfanyl-N-cyclopropylbenzamide
CID 41455363
2-benzylsulfanyl-N-ethylbenzamide
CID 894590
N-[2-(1-adamantyloxy)ethyl]-3,4-dichlorobenzamide
CID 3677320
N-(2-phenylethyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 18283562
N-(1-adamantylmethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 134030361
N-(2-methoxyethyl)-2-methylsulfanylbenzamide
CID 5090487
2-benzylsulfanyl-N-(2,4-dimethylpentan-3-yl)benzamide
CID 19062812
2-ethylsulfanyl-N-(2-phenoxyethyl)benzamide
CID 32935041
N-[2-(1-adamantyloxy)ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide
CID 7326937
2-methylsulfanyl-N-(2-phenoxyethyl)benzamide
CID 26903219

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyloxy)ethyl]-2-benzylsulfanylbenzamide?
The IUPAC name of N-[2-(1-adamantyloxy)ethyl]-2-benzylsulfanylbenzamide (CID 3767858) is N-[2-(1-adamantyloxy)ethyl]-2-benzylsulfanylbenzamide.
What is the SMILES notation for N-[2-(1-adamantyloxy)ethyl]-2-benzylsulfanylbenzamide?
The canonical SMILES for N-[2-(1-adamantyloxy)ethyl]-2-benzylsulfanylbenzamide is O=C(NCCOC12CC3CC(CC(C3)C1)C2)c1ccccc1SCc1ccccc1.
What is the InChIKey of N-[2-(1-adamantyloxy)ethyl]-2-benzylsulfanylbenzamide?
The InChIKey is CANNZYAYXHADNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2S/c28-25(23-8-4-5-9-24(23)30-18-19-6-2-1-3-7-19)27-10-11-29-26-15-20-12-21(16-26)14-22(13-20)17-26/h1-9,20-22H,10-18H2,(H,27,28).
What are the key properties of N-[2-(1-adamantyloxy)ethyl]-2-benzylsulfanylbenzamide?
N-[2-(1-adamantyloxy)ethyl]-2-benzylsulfanylbenzamide has a molecular weight of 421.61 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyloxy)ethyl]-2-benzylsulfanylbenzamide is sourced from PubChem (CID 3767858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).