N-(3,5-dimethyl-1-adamantyl)-1,1,1-trifluoromethanesulfonamide

C13H20F3NO2S — CID 155124470

IUPACN-(3,5-dimethyl-1-adamantyl)-1,1,1-trifluoromethanesulfonamide
SMILESCC12CC3CC(C)(C1)CC(NS(=O)(=O)C(F)(F)F)(C3)C2
InChIInChI=1S/C13H20F3NO2S/c1-10-3-9-4-11(2,6-10)8-12(5-9,7-10)17-20(18,19)13(14,15)16/h9,17H,3-8H2,1-2H3
InChIKeyPIIDQWLDPXZKKQ-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.17
Rot. Bonds2

About N-(3,5-dimethyl-1-adamantyl)-1,1,1-trifluoromethanesulfonamide

N-(3,5-dimethyl-1-adamantyl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 155124470) has the molecular formula C13H20F3NO2S and a molecular weight of 311.37 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-adamantyl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1-adamantyl)-1,1,1-trifluoromethanesulfonamide
PubChem CID155124470
Molecular FormulaC13H20F3NO2S
Molecular Weight311.37 g/mol
Exact Mass311.12
IUPAC NameN-(3,5-dimethyl-1-adamantyl)-1,1,1-trifluoromethanesulfonamide
SMILESCC12CC3CC(C)(C1)CC(NS(=O)(=O)C(F)(F)F)(C3)C2
InChIInChI=1S/C13H20F3NO2S/c1-10-3-9-4-11(2,6-10)8-12(5-9,7-10)17-20(18,19)13(14,15)16/h9,17H,3-8H2,1-2H3
InChIKeyPIIDQWLDPXZKKQ-UHFFFAOYSA-N
XLogP3.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1-adamantyl)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(3,5-dimethyl-1-adamantyl)-1,1,1-trifluoromethanesulfonamide (CID 155124470) is N-(3,5-dimethyl-1-adamantyl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(3,5-dimethyl-1-adamantyl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(3,5-dimethyl-1-adamantyl)-1,1,1-trifluoromethanesulfonamide is CC12CC3CC(C)(C1)CC(NS(=O)(=O)C(F)(F)F)(C3)C2.
What is the InChIKey of N-(3,5-dimethyl-1-adamantyl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is PIIDQWLDPXZKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO2S/c1-10-3-9-4-11(2,6-10)8-12(5-9,7-10)17-20(18,19)13(14,15)16/h9,17H,3-8H2,1-2H3.
What are the key properties of N-(3,5-dimethyl-1-adamantyl)-1,1,1-trifluoromethanesulfonamide?
N-(3,5-dimethyl-1-adamantyl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 311.37 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1-adamantyl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 155124470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).