N-(3,3-dimethylbutyl)-N-propan-2-yl-2-(2,2,2-trifluoroethoxy)ethanesulfonamide

C13H26F3NO3S — CID 18735826

IUPACN-(3,3-dimethylbutyl)-N-propan-2-yl-2-(2,2,2-trifluoroethoxy)ethanesulfonamide
SMILESCC(C)N(CCC(C)(C)C)S(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C13H26F3NO3S/c1-11(2)17(7-6-12(3,4)5)21(18,19)9-8-20-10-13(14,15)16/h11H,6-10H2,1-5H3
InChIKeyTVIQKTDIRSADEB-UHFFFAOYSA-N
MW333.42 g/mol
LogP3.04
Rot. Bonds8

About N-(3,3-dimethylbutyl)-N-propan-2-yl-2-(2,2,2-trifluoroethoxy)ethanesulfonamide

N-(3,3-dimethylbutyl)-N-propan-2-yl-2-(2,2,2-trifluoroethoxy)ethanesulfonamide (PubChem CID 18735826) has the molecular formula C13H26F3NO3S and a molecular weight of 333.42 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-N-propan-2-yl-2-(2,2,2-trifluoroethoxy)ethanesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-N-propan-2-yl-2-(2,2,2-trifluoroethoxy)ethanesulfonamide
PubChem CID18735826
Molecular FormulaC13H26F3NO3S
Molecular Weight333.42 g/mol
Exact Mass333.16
IUPAC NameN-(3,3-dimethylbutyl)-N-propan-2-yl-2-(2,2,2-trifluoroethoxy)ethanesulfonamide
SMILESCC(C)N(CCC(C)(C)C)S(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C13H26F3NO3S/c1-11(2)17(7-6-12(3,4)5)21(18,19)9-8-20-10-13(14,15)16/h11H,6-10H2,1-5H3
InChIKeyTVIQKTDIRSADEB-UHFFFAOYSA-N
XLogP3.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3,3-dimethylbutyl)-N-propan-2-yl-2-(2,2,2-trifluoroethoxy)ethanesulfonamide 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 N-(3,3-dimethylbutyl)-N-propan-2-yl-2-(2,2,2-trifluoroethoxy)ethanesulfonamide?
The IUPAC name of N-(3,3-dimethylbutyl)-N-propan-2-yl-2-(2,2,2-trifluoroethoxy)ethanesulfonamide (CID 18735826) is N-(3,3-dimethylbutyl)-N-propan-2-yl-2-(2,2,2-trifluoroethoxy)ethanesulfonamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-N-propan-2-yl-2-(2,2,2-trifluoroethoxy)ethanesulfonamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-N-propan-2-yl-2-(2,2,2-trifluoroethoxy)ethanesulfonamide is CC(C)N(CCC(C)(C)C)S(=O)(=O)CCOCC(F)(F)F.
What is the InChIKey of N-(3,3-dimethylbutyl)-N-propan-2-yl-2-(2,2,2-trifluoroethoxy)ethanesulfonamide?
The InChIKey is TVIQKTDIRSADEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3NO3S/c1-11(2)17(7-6-12(3,4)5)21(18,19)9-8-20-10-13(14,15)16/h11H,6-10H2,1-5H3.
What are the key properties of N-(3,3-dimethylbutyl)-N-propan-2-yl-2-(2,2,2-trifluoroethoxy)ethanesulfonamide?
N-(3,3-dimethylbutyl)-N-propan-2-yl-2-(2,2,2-trifluoroethoxy)ethanesulfonamide has a molecular weight of 333.42 g/mol, XLogP of 3.04, 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)-N-propan-2-yl-2-(2,2,2-trifluoroethoxy)ethanesulfonamide is sourced from PubChem (CID 18735826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).