N-(1-adamantyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide

C14H23NO4S — CID 59349913

IUPACN-(1-adamantyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide
SMILESCC(C)(SOOO)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H23NO4S/c1-13(2,20-19-18-17)12(16)15-14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11,17H,3-8H2,1-2H3,(H,15,16)
InChIKeyDOFRCWDLZAZKFT-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.92
Rot. Bonds5

About N-(1-adamantyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide

N-(1-adamantyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide (PubChem CID 59349913) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-(1-adamantyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide
PubChem CID59349913
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC NameN-(1-adamantyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide
SMILESCC(C)(SOOO)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H23NO4S/c1-13(2,20-19-18-17)12(16)15-14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11,17H,3-8H2,1-2H3,(H,15,16)
InChIKeyDOFRCWDLZAZKFT-UHFFFAOYSA-N
XLogP2.92
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide?
The IUPAC name of N-(1-adamantyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide (CID 59349913) is N-(1-adamantyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide.
What is the SMILES notation for N-(1-adamantyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide?
The canonical SMILES for N-(1-adamantyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide is CC(C)(SOOO)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide?
The InChIKey is DOFRCWDLZAZKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-13(2,20-19-18-17)12(16)15-14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11,17H,3-8H2,1-2H3,(H,15,16).
What are the key properties of N-(1-adamantyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide?
N-(1-adamantyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide has a molecular weight of 301.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide is sourced from PubChem (CID 59349913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).