N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-(2-methoxyethyl)propane-1-sulfonamide

C12H22F5NO3S — CID 18735742

IUPACN-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-(2-methoxyethyl)propane-1-sulfonamide
SMILESCOCCN(CCC(C)(C)C)S(=O)(=O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C12H22F5NO3S/c1-10(2,3)5-6-18(7-8-21-4)22(19,20)9-11(13,14)12(15,16)17/h5-9H2,1-4H3
InChIKeyHJNUUKKTNWMEJW-UHFFFAOYSA-N
MW355.37 g/mol
LogP2.90
Rot. Bonds8

About N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-(2-methoxyethyl)propane-1-sulfonamide

N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-(2-methoxyethyl)propane-1-sulfonamide (PubChem CID 18735742) has the molecular formula C12H22F5NO3S and a molecular weight of 355.37 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-(2-methoxyethyl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-(2-methoxyethyl)propane-1-sulfonamide
PubChem CID18735742
Molecular FormulaC12H22F5NO3S
Molecular Weight355.37 g/mol
Exact Mass355.12
IUPAC NameN-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-(2-methoxyethyl)propane-1-sulfonamide
SMILESCOCCN(CCC(C)(C)C)S(=O)(=O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C12H22F5NO3S/c1-10(2,3)5-6-18(7-8-21-4)22(19,20)9-11(13,14)12(15,16)17/h5-9H2,1-4H3
InChIKeyHJNUUKKTNWMEJW-UHFFFAOYSA-N
XLogP2.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_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)-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 N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-(2-methoxyethyl)propane-1-sulfonamide?
The IUPAC name of N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-(2-methoxyethyl)propane-1-sulfonamide (CID 18735742) is N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-(2-methoxyethyl)propane-1-sulfonamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-(2-methoxyethyl)propane-1-sulfonamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-(2-methoxyethyl)propane-1-sulfonamide is COCCN(CCC(C)(C)C)S(=O)(=O)CC(F)(F)C(F)(F)F.
What is the InChIKey of N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-(2-methoxyethyl)propane-1-sulfonamide?
The InChIKey is HJNUUKKTNWMEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F5NO3S/c1-10(2,3)5-6-18(7-8-21-4)22(19,20)9-11(13,14)12(15,16)17/h5-9H2,1-4H3.
What are the key properties of N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-(2-methoxyethyl)propane-1-sulfonamide?
N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-(2-methoxyethyl)propane-1-sulfonamide has a molecular weight of 355.37 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-(2-methoxyethyl)propane-1-sulfonamide is sourced from PubChem (CID 18735742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).