N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide

C15H28F5NO3S — CID 18735820

IUPACN-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide
SMILESCC(C)CN(CCC(C)(C)C)S(=O)(=O)CCOCC(F)(F)C(F)(F)F
InChIInChI=1S/C15H28F5NO3S/c1-12(2)10-21(7-6-13(3,4)5)25(22,23)9-8-24-11-14(16,17)15(18,19)20/h12H,6-11H2,1-5H3
InChIKeyHEGUIEFKKNGCCK-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.92
Rot. Bonds10

About N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide

N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide (PubChem CID 18735820) has the molecular formula C15H28F5NO3S and a molecular weight of 397.45 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide
PubChem CID18735820
Molecular FormulaC15H28F5NO3S
Molecular Weight397.45 g/mol
Exact Mass397.17
IUPAC NameN-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide
SMILESCC(C)CN(CCC(C)(C)C)S(=O)(=O)CCOCC(F)(F)C(F)(F)F
InChIInChI=1S/C15H28F5NO3S/c1-12(2)10-21(7-6-13(3,4)5)25(22,23)9-8-24-11-14(16,17)15(18,19)20/h12H,6-11H2,1-5H3
InChIKeyHEGUIEFKKNGCCK-UHFFFAOYSA-N
XLogP3.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide?
The IUPAC name of N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide (CID 18735820) is N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide is CC(C)CN(CCC(C)(C)C)S(=O)(=O)CCOCC(F)(F)C(F)(F)F.
What is the InChIKey of N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide?
The InChIKey is HEGUIEFKKNGCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F5NO3S/c1-12(2)10-21(7-6-13(3,4)5)25(22,23)9-8-24-11-14(16,17)15(18,19)20/h12H,6-11H2,1-5H3.
What are the key properties of N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide?
N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide has a molecular weight of 397.45 g/mol, XLogP of 3.92, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide is sourced from PubChem (CID 18735820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).