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

C13H26F3NO4S — CID 18735806

IUPACN-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide
SMILESCOCCN(CCC(C)(C)C)S(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C13H26F3NO4S/c1-12(2,3)5-6-17(7-8-20-4)22(18,19)10-9-21-11-13(14,15)16/h5-11H2,1-4H3
InChIKeyZMHQEGXYCQQSLF-UHFFFAOYSA-N
MW349.42 g/mol
LogP2.28
Rot. Bonds10

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

N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide (PubChem CID 18735806) has the molecular formula C13H26F3NO4S and a molecular weight of 349.42 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide
PubChem CID18735806
Molecular FormulaC13H26F3NO4S
Molecular Weight349.42 g/mol
Exact Mass349.15
IUPAC NameN-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide
SMILESCOCCN(CCC(C)(C)C)S(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C13H26F3NO4S/c1-12(2,3)5-6-17(7-8-20-4)22(18,19)10-9-21-11-13(14,15)16/h5-11H2,1-4H3
InChIKeyZMHQEGXYCQQSLF-UHFFFAOYSA-N
XLogP2.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)ethanesulfonamide
CID 18735448
2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-(2-methylpropyl)ethanesulfonamide
CID 18735449
2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propan-2-ylethanesulfonamide
CID 18735450
2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propylethanesulfonamide
CID 18735451
N-(3,3-dimethylbutyl)-2-(2,2,3,3,3-pentafluoropropoxy)-N-propylethanesulfonamide
CID 18735740
N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-(2-methoxyethyl)propane-1-sulfonamide
CID 18735742
N-(3,3-dimethylbutyl)-3,3,3-trifluoro-N-(2-methoxyethyl)propane-1-sulfonamide
CID 18735752
N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide
CID 18735807
N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide
CID 18735819
N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide
CID 18735820
N-(3,3-dimethylbutyl)-N-propan-2-yl-2-(2,2,2-trifluoroethoxy)ethanesulfonamide
CID 18735826
N-(3,3-dimethylbutyl)-2-(2,2,3,3,3-pentafluoropropoxy)-N-propan-2-ylethanesulfonamide
CID 18735827

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide?
The IUPAC name of N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide (CID 18735806) is N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide is COCCN(CCC(C)(C)C)S(=O)(=O)CCOCC(F)(F)F.
What is the InChIKey of N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide?
The InChIKey is ZMHQEGXYCQQSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3NO4S/c1-12(2,3)5-6-17(7-8-20-4)22(18,19)10-9-21-11-13(14,15)16/h5-11H2,1-4H3.
What are the key properties of N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide?
N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide has a molecular weight of 349.42 g/mol, XLogP of 2.28, 10 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-(2,2,2-trifluoroethoxy)ethanesulfonamide is sourced from PubChem (CID 18735806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).