N-(1-adamantylmethyl)-1,1-difluoroethanesulfonamide

C13H21F2NO2S — CID 58436072

IUPACN-(1-adamantylmethyl)-1,1-difluoroethanesulfonamide
SMILESCC(F)(F)S(=O)(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21F2NO2S/c1-12(14,15)19(17,18)16-8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11,16H,2-8H2,1H3
InChIKeyHQUYMFPCAUGPRZ-UHFFFAOYSA-N
MW293.38 g/mol
LogP2.73
Rot. Bonds4

About N-(1-adamantylmethyl)-1,1-difluoroethanesulfonamide

N-(1-adamantylmethyl)-1,1-difluoroethanesulfonamide (PubChem CID 58436072) has the molecular formula C13H21F2NO2S and a molecular weight of 293.38 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-1,1-difluoroethanesulfonamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-1,1-difluoroethanesulfonamide
PubChem CID58436072
Molecular FormulaC13H21F2NO2S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC NameN-(1-adamantylmethyl)-1,1-difluoroethanesulfonamide
SMILESCC(F)(F)S(=O)(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21F2NO2S/c1-12(14,15)19(17,18)16-8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11,16H,2-8H2,1H3
InChIKeyHQUYMFPCAUGPRZ-UHFFFAOYSA-N
XLogP2.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-1,1-difluoroethanesulfonamide?
The IUPAC name of N-(1-adamantylmethyl)-1,1-difluoroethanesulfonamide (CID 58436072) is N-(1-adamantylmethyl)-1,1-difluoroethanesulfonamide.
What is the SMILES notation for N-(1-adamantylmethyl)-1,1-difluoroethanesulfonamide?
The canonical SMILES for N-(1-adamantylmethyl)-1,1-difluoroethanesulfonamide is CC(F)(F)S(=O)(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-1,1-difluoroethanesulfonamide?
The InChIKey is HQUYMFPCAUGPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO2S/c1-12(14,15)19(17,18)16-8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11,16H,2-8H2,1H3.
What are the key properties of N-(1-adamantylmethyl)-1,1-difluoroethanesulfonamide?
N-(1-adamantylmethyl)-1,1-difluoroethanesulfonamide has a molecular weight of 293.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-1,1-difluoroethanesulfonamide is sourced from PubChem (CID 58436072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).