4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide

C21H28BFN2O5S — CID 172718682

IUPAC4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide
SMILESCCCN(c1nc(B2OC(C)(C)C(C)(C)O2)ccc1OC)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H28BFN2O5S/c1-7-14-25(31(26,27)16-10-8-15(23)9-11-16)19-17(28-6)12-13-18(24-19)22-29-20(2,3)21(4,5)30-22/h8-13H,7,14H2,1-6H3
InChIKeyGFALZCWRPXSXTJ-UHFFFAOYSA-N
MW450.34 g/mol
LogP3.13
Rot. Bonds7

About 4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide

4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide (PubChem CID 172718682) has the molecular formula C21H28BFN2O5S and a molecular weight of 450.34 g/mol. Its IUPAC name is 4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide
PubChem CID172718682
Molecular FormulaC21H28BFN2O5S
Molecular Weight450.34 g/mol
Exact Mass450.18
IUPAC Name4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide
SMILESCCCN(c1nc(B2OC(C)(C)C(C)(C)O2)ccc1OC)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H28BFN2O5S/c1-7-14-25(31(26,27)16-10-8-15(23)9-11-16)19-17(28-6)12-13-18(24-19)22-29-20(2,3)21(4,5)30-22/h8-13H,7,14H2,1-6H3
InChIKeyGFALZCWRPXSXTJ-UHFFFAOYSA-N
XLogP3.13
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide (CID 172718682) is 4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide is CCCN(c1nc(B2OC(C)(C)C(C)(C)O2)ccc1OC)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide?
The InChIKey is GFALZCWRPXSXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BFN2O5S/c1-7-14-25(31(26,27)16-10-8-15(23)9-11-16)19-17(28-6)12-13-18(24-19)22-29-20(2,3)21(4,5)30-22/h8-13H,7,14H2,1-6H3.
What are the key properties of 4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide?
4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide has a molecular weight of 450.34 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide is sourced from PubChem (CID 172718682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).