2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propylethanesulfonamide

C14H29F2NO3S — CID 18735451

IUPAC2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propylethanesulfonamide
SMILESCCCN(CCC(C)(C)C)S(=O)(=O)CCOCC(C)(F)F
InChIInChI=1S/C14H29F2NO3S/c1-6-8-17(9-7-13(2,3)4)21(18,19)11-10-20-12-14(5,15)16/h6-12H2,1-5H3
InChIKeyVTEFYLGJRISGHD-UHFFFAOYSA-N
MW329.45 g/mol
LogP3.14
Rot. Bonds10

About 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propylethanesulfonamide

2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propylethanesulfonamide (PubChem CID 18735451) has the molecular formula C14H29F2NO3S and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propylethanesulfonamide.

Molecular Properties

Compound Name2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propylethanesulfonamide
PubChem CID18735451
Molecular FormulaC14H29F2NO3S
Molecular Weight329.45 g/mol
Exact Mass329.18
IUPAC Name2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propylethanesulfonamide
SMILESCCCN(CCC(C)(C)C)S(=O)(=O)CCOCC(C)(F)F
InChIInChI=1S/C14H29F2NO3S/c1-6-8-17(9-7-13(2,3)4)21(18,19)11-10-20-12-14(5,15)16/h6-12H2,1-5H3
InChIKeyVTEFYLGJRISGHD-UHFFFAOYSA-N
XLogP3.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propylethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propylethanesulfonamide?
The IUPAC name of 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propylethanesulfonamide (CID 18735451) is 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propylethanesulfonamide.
What is the SMILES notation for 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propylethanesulfonamide?
The canonical SMILES for 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propylethanesulfonamide is CCCN(CCC(C)(C)C)S(=O)(=O)CCOCC(C)(F)F.
What is the InChIKey of 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propylethanesulfonamide?
The InChIKey is VTEFYLGJRISGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29F2NO3S/c1-6-8-17(9-7-13(2,3)4)21(18,19)11-10-20-12-14(5,15)16/h6-12H2,1-5H3.
What are the key properties of 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propylethanesulfonamide?
2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propylethanesulfonamide has a molecular weight of 329.45 g/mol, XLogP of 3.14, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propylethanesulfonamide is sourced from PubChem (CID 18735451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).