N-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide

C14H19F6NO2S — CID 126638175

IUPACN-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide
SMILESO=S(=O)(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H19F6NO2S/c15-11(16)13(17,18)14(19,20)24(22,23)21-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-11,21H,1-7H2
InChIKeyWMRHICUZQGQEHJ-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.62
Rot. Bonds6

About N-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide

N-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide (PubChem CID 126638175) has the molecular formula C14H19F6NO2S and a molecular weight of 379.37 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide
PubChem CID126638175
Molecular FormulaC14H19F6NO2S
Molecular Weight379.37 g/mol
Exact Mass379.10
IUPAC NameN-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide
SMILESO=S(=O)(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H19F6NO2S/c15-11(16)13(17,18)14(19,20)24(22,23)21-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-11,21H,1-7H2
InChIKeyWMRHICUZQGQEHJ-UHFFFAOYSA-N
XLogP3.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide?
The IUPAC name of N-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide (CID 126638175) is N-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide.
What is the SMILES notation for N-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide?
The canonical SMILES for N-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide is O=S(=O)(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of N-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide?
The InChIKey is WMRHICUZQGQEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F6NO2S/c15-11(16)13(17,18)14(19,20)24(22,23)21-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-11,21H,1-7H2.
What are the key properties of N-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide?
N-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide has a molecular weight of 379.37 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide is sourced from PubChem (CID 126638175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).