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

C15H31F2NO3S — CID 18736025

IUPACN-butyl-2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)ethanesulfonamide
SMILESCCCCN(CCC(C)(C)C)S(=O)(=O)CCOCC(C)(F)F
InChIInChI=1S/C15H31F2NO3S/c1-6-7-9-18(10-8-14(2,3)4)22(19,20)12-11-21-13-15(5,16)17/h6-13H2,1-5H3
InChIKeyFOWIQHVUYIGYAC-UHFFFAOYSA-N
MW343.48 g/mol
LogP3.53
Rot. Bonds11

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

N-butyl-2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)ethanesulfonamide (PubChem CID 18736025) has the molecular formula C15H31F2NO3S and a molecular weight of 343.48 g/mol. Its IUPAC name is N-butyl-2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)ethanesulfonamide.

Molecular Properties

Compound NameN-butyl-2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)ethanesulfonamide
PubChem CID18736025
Molecular FormulaC15H31F2NO3S
Molecular Weight343.48 g/mol
Exact Mass343.20
IUPAC NameN-butyl-2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)ethanesulfonamide
SMILESCCCCN(CCC(C)(C)C)S(=O)(=O)CCOCC(C)(F)F
InChIInChI=1S/C15H31F2NO3S/c1-6-7-9-18(10-8-14(2,3)4)22(19,20)12-11-21-13-15(5,16)17/h6-13H2,1-5H3
InChIKeyFOWIQHVUYIGYAC-UHFFFAOYSA-N
XLogP3.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)ethanesulfonamide?
The IUPAC name of N-butyl-2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)ethanesulfonamide (CID 18736025) is N-butyl-2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)ethanesulfonamide.
What is the SMILES notation for N-butyl-2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)ethanesulfonamide?
The canonical SMILES for N-butyl-2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)ethanesulfonamide is CCCCN(CCC(C)(C)C)S(=O)(=O)CCOCC(C)(F)F.
What is the InChIKey of N-butyl-2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)ethanesulfonamide?
The InChIKey is FOWIQHVUYIGYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31F2NO3S/c1-6-7-9-18(10-8-14(2,3)4)22(19,20)12-11-21-13-15(5,16)17/h6-13H2,1-5H3.
What are the key properties of N-butyl-2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)ethanesulfonamide?
N-butyl-2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)ethanesulfonamide has a molecular weight of 343.48 g/mol, XLogP of 3.53, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)ethanesulfonamide is sourced from PubChem (CID 18736025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).