N-(1-adamantyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide

C13H16F7NO2S — CID 129294868

IUPACN-(1-adamantyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide
SMILESO=S(=O)(NC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F7NO2S/c14-11(15,12(16,17)18)13(19,20)24(22,23)21-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,21H,1-6H2
InChIKeyCRILMMKSNATVAH-UHFFFAOYSA-N
MW383.33 g/mol
LogP3.66
Rot. Bonds4

About N-(1-adamantyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide

N-(1-adamantyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide (PubChem CID 129294868) has the molecular formula C13H16F7NO2S and a molecular weight of 383.33 g/mol. Its IUPAC name is N-(1-adamantyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide
PubChem CID129294868
Molecular FormulaC13H16F7NO2S
Molecular Weight383.33 g/mol
Exact Mass383.08
IUPAC NameN-(1-adamantyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide
SMILESO=S(=O)(NC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F7NO2S/c14-11(15,12(16,17)18)13(19,20)24(22,23)21-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,21H,1-6H2
InChIKeyCRILMMKSNATVAH-UHFFFAOYSA-N
XLogP3.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1-adamantyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
CID 102224995
N-(3,5-dimethyl-1-adamantyl)-1,1,1-trifluoromethanesulfonamide
CID 155124470
N-(3-ethyl-1-adamantyl)-1,1,1-trifluoromethanesulfonamide
CID 177855036
N-(1-adamantyl)-1,1,1-trifluoromethanesulfonamide
CID 66991775
3-(1-Adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 87413903
N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
CID 90329030
N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide
CID 118517348
1-Adamantylsulfamoyl(difluoro)methanesulfonic acid
CID 118639616
N-(1-adamantyl)-2-fluoropropane-2-sulfonamide
CID 123585652
N-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide
CID 126638175
N-(1-adamantyl)-1,1,2,2,2-pentafluoroethanesulfonamide
CID 129294867
N-(1-adamantylmethyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
CID 129294870

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide?
The IUPAC name of N-(1-adamantyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide (CID 129294868) is N-(1-adamantyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide.
What is the SMILES notation for N-(1-adamantyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide?
The canonical SMILES for N-(1-adamantyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide is O=S(=O)(NC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-(1-adamantyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide?
The InChIKey is CRILMMKSNATVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F7NO2S/c14-11(15,12(16,17)18)13(19,20)24(22,23)21-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,21H,1-6H2.
What are the key properties of N-(1-adamantyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide?
N-(1-adamantyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide has a molecular weight of 383.33 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide is sourced from PubChem (CID 129294868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).