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

C20H27NO2S — CID 3767855

IUPACN-[2-(1-adamantyloxy)ethyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27NO2S/c1-24-18-5-3-2-4-17(18)19(22)21-6-7-23-20-11-14-8-15(12-20)10-16(9-14)13-20/h2-5,14-16H,6-13H2,1H3,(H,21,22)
InChIKeyKESSGBFNARETNM-UHFFFAOYSA-N
MW345.51 g/mol
LogP4.12
Rot. Bonds6

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

N-[2-(1-adamantyloxy)ethyl]-2-methylsulfanylbenzamide (PubChem CID 3767855) has the molecular formula C20H27NO2S and a molecular weight of 345.51 g/mol. Its IUPAC name is N-[2-(1-adamantyloxy)ethyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(1-adamantyloxy)ethyl]-2-methylsulfanylbenzamide
PubChem CID3767855
Molecular FormulaC20H27NO2S
Molecular Weight345.51 g/mol
Exact Mass345.18
IUPAC NameN-[2-(1-adamantyloxy)ethyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27NO2S/c1-24-18-5-3-2-4-17(18)19(22)21-6-7-23-20-11-14-8-15(12-20)10-16(9-14)13-20/h2-5,14-16H,6-13H2,1H3,(H,21,22)
InChIKeyKESSGBFNARETNM-UHFFFAOYSA-N
XLogP4.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 54.12
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-benzylsulfanylbenzamide
CID 3767858
N-(2-methoxyethyl)-2-methylsulfanylbenzamide
CID 5090487
2-methylsulfanyl-N-(2-phenoxyethyl)benzamide
CID 26903219
N-(2-cyclopentylsulfanylethyl)-2-methylsulfanylbenzamide
CID 94101618
N-butyl-2-methylsulfanylbenzamide
CID 59510338
N-(2-tert-butylsulfanylethyl)-2-methylsulfanylbenzamide
CID 2224882
N-[2-(1-adamantyloxy)ethyl]-3,4-dichlorobenzamide
CID 3677320
N-(4-cyanobutyl)-2-methylsulfanylbenzamide
CID 78929278
N-[(3-chlorocyclopentyl)methyl]-2-methylsulfanylbenzamide
CID 106127010
N-benzyl-2-methylsulfanylbenzamide
CID 966900
N-(5-hydroxy-4-methylpentyl)-2-methylsulfanylbenzamide
CID 103861423
N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-methylsulfanylbenzamide
CID 91768199

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyloxy)ethyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[2-(1-adamantyloxy)ethyl]-2-methylsulfanylbenzamide (CID 3767855) is N-[2-(1-adamantyloxy)ethyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[2-(1-adamantyloxy)ethyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[2-(1-adamantyloxy)ethyl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)NCCOC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-(1-adamantyloxy)ethyl]-2-methylsulfanylbenzamide?
The InChIKey is KESSGBFNARETNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2S/c1-24-18-5-3-2-4-17(18)19(22)21-6-7-23-20-11-14-8-15(12-20)10-16(9-14)13-20/h2-5,14-16H,6-13H2,1H3,(H,21,22).
What are the key properties of N-[2-(1-adamantyloxy)ethyl]-2-methylsulfanylbenzamide?
N-[2-(1-adamantyloxy)ethyl]-2-methylsulfanylbenzamide has a molecular weight of 345.51 g/mol, XLogP of 4.12, 6 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-methylsulfanylbenzamide is sourced from PubChem (CID 3767855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).