1-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide

C13H20BFN2O4S — CID 153470737

IUPAC1-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide
SMILESCC(c1cc(B2OC(C)(C)C(C)(C)O2)cnc1F)S(N)(=O)=O
InChIInChI=1S/C13H20BFN2O4S/c1-8(22(16,18)19)10-6-9(7-17-11(10)15)14-20-12(2,3)13(4,5)21-14/h6-8H,1-5H3,(H2,16,18,19)
InChIKeyPQZAFLCUDCVYBZ-UHFFFAOYSA-N
MW330.19 g/mol
LogP0.87
Rot. Bonds3

About 1-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide

1-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide (PubChem CID 153470737) has the molecular formula C13H20BFN2O4S and a molecular weight of 330.19 g/mol. Its IUPAC name is 1-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide.

Molecular Properties

Compound Name1-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide
PubChem CID153470737
Molecular FormulaC13H20BFN2O4S
Molecular Weight330.19 g/mol
Exact Mass330.12
IUPAC Name1-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide
SMILESCC(c1cc(B2OC(C)(C)C(C)(C)O2)cnc1F)S(N)(=O)=O
InChIInChI=1S/C13H20BFN2O4S/c1-8(22(16,18)19)10-6-9(7-17-11(10)15)14-20-12(2,3)13(4,5)21-14/h6-8H,1-5H3,(H2,16,18,19)
InChIKeyPQZAFLCUDCVYBZ-UHFFFAOYSA-N
XLogP0.87
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 17750283
2-Fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 49760512
5-(Methylsulfonyl)pyridine-3-boronic acid pinacol ester
CID 53398530
3-(Difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59534974
2-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)-5-(trifluoromethyl)pyridine
CID 67159100
2-Fluoro-4-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 71463932
(5-Methylpyridin-3-yl)methanesulfonamide
CID 112639827
3-(2-Fluoropropan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 165993774
3-Isobutyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 102200000
2-Fluoro-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44717654
2-Fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 46739440
3-(Fluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535193

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide?
The IUPAC name of 1-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide (CID 153470737) is 1-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide.
What is the SMILES notation for 1-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide?
The canonical SMILES for 1-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide is CC(c1cc(B2OC(C)(C)C(C)(C)O2)cnc1F)S(N)(=O)=O.
What is the InChIKey of 1-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide?
The InChIKey is PQZAFLCUDCVYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BFN2O4S/c1-8(22(16,18)19)10-6-9(7-17-11(10)15)14-20-12(2,3)13(4,5)21-14/h6-8H,1-5H3,(H2,16,18,19).
What are the key properties of 1-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide?
1-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide has a molecular weight of 330.19 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide is sourced from PubChem (CID 153470737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).