2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate

C13H18FNO4S — CID 106728776

IUPAC2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate
SMILESCC(C)(C)S(=O)(=O)CCOC(=O)c1cc(F)ccc1N
InChIInChI=1S/C13H18FNO4S/c1-13(2,3)20(17,18)7-6-19-12(16)10-8-9(14)4-5-11(10)15/h4-5,8H,6-7,15H2,1-3H3
InChIKeyXCMFRUSQIUVCEK-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.78
Rot. Bonds4

About 2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate

2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate (PubChem CID 106728776) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate.

Molecular Properties

Compound Name2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate
PubChem CID106728776
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate
SMILESCC(C)(C)S(=O)(=O)CCOC(=O)c1cc(F)ccc1N
InChIInChI=1S/C13H18FNO4S/c1-13(2,3)20(17,18)7-6-19-12(16)10-8-9(14)4-5-11(10)15/h4-5,8H,6-7,15H2,1-3H3
InChIKeyXCMFRUSQIUVCEK-UHFFFAOYSA-N
XLogP1.78
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate 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-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate?
The IUPAC name of 2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate (CID 106728776) is 2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate.
What is the SMILES notation for 2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate?
The canonical SMILES for 2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate is CC(C)(C)S(=O)(=O)CCOC(=O)c1cc(F)ccc1N.
What is the InChIKey of 2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate?
The InChIKey is XCMFRUSQIUVCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-13(2,3)20(17,18)7-6-19-12(16)10-8-9(14)4-5-11(10)15/h4-5,8H,6-7,15H2,1-3H3.
What are the key properties of 2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate?
2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate has a molecular weight of 303.35 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate is sourced from PubChem (CID 106728776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).