2-(1-adamantyloxy)-2,2-difluoro-N-methylsulfonylethanesulfonamide

C13H21F2NO5S2 — CID 70808370

IUPAC2-(1-adamantyloxy)-2,2-difluoro-N-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)NS(=O)(=O)CC(F)(F)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21F2NO5S2/c1-22(17,18)16-23(19,20)8-13(14,15)21-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11,16H,2-8H2,1H3
InChIKeyJIQSYYAARREDPB-UHFFFAOYSA-N
MW373.44 g/mol
LogP1.44
Rot. Bonds6

About 2-(1-adamantyloxy)-2,2-difluoro-N-methylsulfonylethanesulfonamide

2-(1-adamantyloxy)-2,2-difluoro-N-methylsulfonylethanesulfonamide (PubChem CID 70808370) has the molecular formula C13H21F2NO5S2 and a molecular weight of 373.44 g/mol. Its IUPAC name is 2-(1-adamantyloxy)-2,2-difluoro-N-methylsulfonylethanesulfonamide.

Molecular Properties

Compound Name2-(1-adamantyloxy)-2,2-difluoro-N-methylsulfonylethanesulfonamide
PubChem CID70808370
Molecular FormulaC13H21F2NO5S2
Molecular Weight373.44 g/mol
Exact Mass373.08
IUPAC Name2-(1-adamantyloxy)-2,2-difluoro-N-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)NS(=O)(=O)CC(F)(F)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21F2NO5S2/c1-22(17,18)16-23(19,20)8-13(14,15)21-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11,16H,2-8H2,1H3
InChIKeyJIQSYYAARREDPB-UHFFFAOYSA-N
XLogP1.44
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1-adamantyloxy)-2,2-difluoro-N-methylsulfonylethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-adamantyloxy)-2,2-difluoroacetate
CID 162451011
1-adamantylmethyl N-(trifluoromethyl)sulfamate
CID 130207421
N-(1-adamantyl)methanesulfonamide
CID 2932031
1-(1-adamantyl)-N-(1-adamantylmethylsulfamoylsulfamoyl)methanamine
CID 10217321
1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
CID 121382069
1-(1-adamantyloxy)-2,2-difluoro-1-oxopentane-3-sulfonate
CID 155764690
1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
CID 122674663
1-(2-methylsulfonylpropyl)adamantane
CID 157095004
N-(1-adamantyloxy)-1,1,1-trifluoromethanamine
CID 134892031
2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89409804
2-[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 90013877
2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 90013927

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyloxy)-2,2-difluoro-N-methylsulfonylethanesulfonamide?
The IUPAC name of 2-(1-adamantyloxy)-2,2-difluoro-N-methylsulfonylethanesulfonamide (CID 70808370) is 2-(1-adamantyloxy)-2,2-difluoro-N-methylsulfonylethanesulfonamide.
What is the SMILES notation for 2-(1-adamantyloxy)-2,2-difluoro-N-methylsulfonylethanesulfonamide?
The canonical SMILES for 2-(1-adamantyloxy)-2,2-difluoro-N-methylsulfonylethanesulfonamide is CS(=O)(=O)NS(=O)(=O)CC(F)(F)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyloxy)-2,2-difluoro-N-methylsulfonylethanesulfonamide?
The InChIKey is JIQSYYAARREDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO5S2/c1-22(17,18)16-23(19,20)8-13(14,15)21-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11,16H,2-8H2,1H3.
What are the key properties of 2-(1-adamantyloxy)-2,2-difluoro-N-methylsulfonylethanesulfonamide?
2-(1-adamantyloxy)-2,2-difluoro-N-methylsulfonylethanesulfonamide has a molecular weight of 373.44 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyloxy)-2,2-difluoro-N-methylsulfonylethanesulfonamide is sourced from PubChem (CID 70808370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).