2-(fluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate

C9H18FNO4S — CID 129121615

IUPAC2-(fluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNS(=O)(=O)CF
InChIInChI=1S/C9H18FNO4S/c1-4-9(2,3)8(12)15-6-5-11-16(13,14)7-10/h11H,4-7H2,1-3H3
InChIKeyRBGVZIYQESCCOF-UHFFFAOYSA-N
MW255.31 g/mol
LogP0.81
Rot. Bonds7

About 2-(fluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate

2-(fluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate (PubChem CID 129121615) has the molecular formula C9H18FNO4S and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-(fluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(fluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate
PubChem CID129121615
Molecular FormulaC9H18FNO4S
Molecular Weight255.31 g/mol
Exact Mass255.09
IUPAC Name2-(fluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNS(=O)(=O)CF
InChIInChI=1S/C9H18FNO4S/c1-4-9(2,3)8(12)15-6-5-11-16(13,14)7-10/h11H,4-7H2,1-3H3
InChIKeyRBGVZIYQESCCOF-UHFFFAOYSA-N
XLogP0.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(fluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate 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 2-(fluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(fluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate (CID 129121615) is 2-(fluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(fluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(fluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCNS(=O)(=O)CF.
What is the InChIKey of 2-(fluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate?
The InChIKey is RBGVZIYQESCCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNO4S/c1-4-9(2,3)8(12)15-6-5-11-16(13,14)7-10/h11H,4-7H2,1-3H3.
What are the key properties of 2-(fluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate?
2-(fluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate has a molecular weight of 255.31 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 129121615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).