N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methoxypyridine-2-sulfonamide

C18H22BFN2O5S — CID 164934686

IUPACN-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methoxypyridine-2-sulfonamide
SMILESCOc1cccnc1S(=O)(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C18H22BFN2O5S/c1-17(2)18(3,4)27-19(26-17)12-8-6-9-13(15(12)20)22-28(23,24)16-14(25-5)10-7-11-21-16/h6-11,22H,1-5H3
InChIKeyVNZVEEHEUMKRHH-UHFFFAOYSA-N
MW408.26 g/mol
LogP2.33
Rot. Bonds5

About N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methoxypyridine-2-sulfonamide

N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methoxypyridine-2-sulfonamide (PubChem CID 164934686) has the molecular formula C18H22BFN2O5S and a molecular weight of 408.26 g/mol. Its IUPAC name is N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methoxypyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methoxypyridine-2-sulfonamide
PubChem CID164934686
Molecular FormulaC18H22BFN2O5S
Molecular Weight408.26 g/mol
Exact Mass408.13
IUPAC NameN-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methoxypyridine-2-sulfonamide
SMILESCOc1cccnc1S(=O)(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C18H22BFN2O5S/c1-17(2)18(3,4)27-19(26-17)12-8-6-9-13(15(12)20)22-28(23,24)16-14(25-5)10-7-11-21-16/h6-11,22H,1-5H3
InChIKeyVNZVEEHEUMKRHH-UHFFFAOYSA-N
XLogP2.33
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
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 N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methoxypyridine-2-sulfonamide?
The IUPAC name of N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methoxypyridine-2-sulfonamide (CID 164934686) is N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methoxypyridine-2-sulfonamide.
What is the SMILES notation for N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methoxypyridine-2-sulfonamide?
The canonical SMILES for N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methoxypyridine-2-sulfonamide is COc1cccnc1S(=O)(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1F.
What is the InChIKey of N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methoxypyridine-2-sulfonamide?
The InChIKey is VNZVEEHEUMKRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BFN2O5S/c1-17(2)18(3,4)27-19(26-17)12-8-6-9-13(15(12)20)22-28(23,24)16-14(25-5)10-7-11-21-16/h6-11,22H,1-5H3.
What are the key properties of N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methoxypyridine-2-sulfonamide?
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methoxypyridine-2-sulfonamide has a molecular weight of 408.26 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methoxypyridine-2-sulfonamide is sourced from PubChem (CID 164934686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).