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

C14H29F2NO4S — CID 18735448

IUPAC2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)ethanesulfonamide
SMILESCOCCN(CCC(C)(C)C)S(=O)(=O)CCOCC(C)(F)F
InChIInChI=1S/C14H29F2NO4S/c1-13(2,3)6-7-17(8-9-20-5)22(18,19)11-10-21-12-14(4,15)16/h6-12H2,1-5H3
InChIKeyMFJPBPCRHMXJFG-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.37
Rot. Bonds11

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

2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)ethanesulfonamide (PubChem CID 18735448) has the molecular formula C14H29F2NO4S and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)ethanesulfonamide
PubChem CID18735448
Molecular FormulaC14H29F2NO4S
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)ethanesulfonamide
SMILESCOCCN(CCC(C)(C)C)S(=O)(=O)CCOCC(C)(F)F
InChIInChI=1S/C14H29F2NO4S/c1-13(2,3)6-7-17(8-9-20-5)22(18,19)11-10-21-12-14(4,15)16/h6-12H2,1-5H3
InChIKeyMFJPBPCRHMXJFG-UHFFFAOYSA-N
XLogP2.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.37
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-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-(2,2,2-trifluoroethoxy)ethanesulfonamide
CID 18735806
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 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)ethanesulfonamide?
The IUPAC name of 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)ethanesulfonamide (CID 18735448) is 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)ethanesulfonamide.
What is the SMILES notation for 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)ethanesulfonamide?
The canonical SMILES for 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)ethanesulfonamide is COCCN(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-(2-methoxyethyl)ethanesulfonamide?
The InChIKey is MFJPBPCRHMXJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29F2NO4S/c1-13(2,3)6-7-17(8-9-20-5)22(18,19)11-10-21-12-14(4,15)16/h6-12H2,1-5H3.
What are the key properties of 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)ethanesulfonamide?
2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)ethanesulfonamide has a molecular weight of 345.45 g/mol, XLogP of 2.37, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)ethanesulfonamide is sourced from PubChem (CID 18735448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).