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

C15H21F6NO2S — CID 88916709

IUPACN-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H21F6NO2S/c1-12(16,17)14(18,19)15(20,21)25(23,24)22-8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11,22H,2-8H2,1H3
InChIKeyWNXZEFMKYLIALH-UHFFFAOYSA-N
MW393.39 g/mol
LogP4.01
Rot. Bonds6

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

N-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide (PubChem CID 88916709) has the molecular formula C15H21F6NO2S and a molecular weight of 393.39 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide
PubChem CID88916709
Molecular FormulaC15H21F6NO2S
Molecular Weight393.39 g/mol
Exact Mass393.12
IUPAC NameN-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H21F6NO2S/c1-12(16,17)14(18,19)15(20,21)25(23,24)22-8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11,22H,2-8H2,1H3
InChIKeyWNXZEFMKYLIALH-UHFFFAOYSA-N
XLogP4.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 54.01
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-hexafluorobutane-1-sulfonamide?
The IUPAC name of N-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide (CID 88916709) is N-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide.
What is the SMILES notation for N-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide?
The canonical SMILES for N-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide?
The InChIKey is WNXZEFMKYLIALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F6NO2S/c1-12(16,17)14(18,19)15(20,21)25(23,24)22-8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11,22H,2-8H2,1H3.
What are the key properties of N-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide?
N-(1-adamantylmethyl)-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide has a molecular weight of 393.39 g/mol, XLogP of 4.01, 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-hexafluorobutane-1-sulfonamide is sourced from PubChem (CID 88916709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).