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

C14H26F5NO4S — CID 18735807

IUPACN-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide
SMILESCOCCN(CCC(C)(C)C)S(=O)(=O)CCOCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H26F5NO4S/c1-12(2,3)5-6-20(7-8-23-4)25(21,22)10-9-24-11-13(15,16)14(17,18)19/h5-11H2,1-4H3
InChIKeyLWJQAHVBOUCUIH-UHFFFAOYSA-N
MW399.42 g/mol
LogP2.91
Rot. Bonds11

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

N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide (PubChem CID 18735807) has the molecular formula C14H26F5NO4S and a molecular weight of 399.42 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide
PubChem CID18735807
Molecular FormulaC14H26F5NO4S
Molecular Weight399.42 g/mol
Exact Mass399.15
IUPAC NameN-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide
SMILESCOCCN(CCC(C)(C)C)S(=O)(=O)CCOCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H26F5NO4S/c1-12(2,3)5-6-20(7-8-23-4)25(21,22)10-9-24-11-13(15,16)14(17,18)19/h5-11H2,1-4H3
InChIKeyLWJQAHVBOUCUIH-UHFFFAOYSA-N
XLogP2.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxyethyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide?
The IUPAC name of N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide (CID 18735807) is N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide is COCCN(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-methoxyethyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide?
The InChIKey is LWJQAHVBOUCUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F5NO4S/c1-12(2,3)5-6-20(7-8-23-4)25(21,22)10-9-24-11-13(15,16)14(17,18)19/h5-11H2,1-4H3.
What are the key properties of N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide?
N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide has a molecular weight of 399.42 g/mol, XLogP of 2.91, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide is sourced from PubChem (CID 18735807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).